(S)-Fmoc-2-amino-3-tert-butoxy-2-methyl-propionic acid

Introduction

CAS No. :	914399-98-7	MDL No. :	MFCD26793609
Formula :	C23H27NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRDFKKLMQLSBQN-QHCPKHFHSA-N
M.W :	397.46	Pubchem ID :	124522592
Synonyms :		Chemical Name :	(S)-Fmoc-2-amino-3-tert-butoxy-2-methyl-propionic acid

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	110.37
TPSA :	84.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	3.71
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	3.61
Consensus Log Po/w :	3.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.0176 mg/ml ; 0.0000443 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.18
Solubility :	0.00261 mg/ml ; 0.00000656 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.19
Solubility :	0.000256 mg/ml ; 0.000000644 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine