(3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid

C17H26N2O4 — CID 67211646

IUPAC(3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid
SMILESCC(C)C[C@H](N)[C@H](CC(=O)O)OC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C17H26N2O4/c1-11(2)8-13(18)15(10-16(20)21)23-17(22)14(19)9-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10,18-19H2,1-2H3,(H,20,21)/t13-,14-,15-/m0/s1
InChIKeyFCUTVQNDUBTNSU-KKUMJFAQSA-N
MW322.41 g/mol
LogP1.32
Rot. Bonds9

About (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid

(3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid (PubChem CID 67211646) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid.

Molecular Properties

Compound Name(3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid
PubChem CID67211646
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name(3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid
SMILESCC(C)C[C@H](N)[C@H](CC(=O)O)OC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C17H26N2O4/c1-11(2)8-13(18)15(10-16(20)21)23-17(22)14(19)9-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10,18-19H2,1-2H3,(H,20,21)/t13-,14-,15-/m0/s1
InChIKeyFCUTVQNDUBTNSU-KKUMJFAQSA-N
XLogP1.32
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 61279025
1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
(2S)-2-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid;(2S)-2-amino-4-methylpentanoic acid
CID 67608123
2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride
CID 141457481
2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
CID 22323802
[(2S)-1-oxo-1-phosphanyloxypropan-2-yl] (2S)-2-amino-3-phenylpropanoate
CID 130211088
dichloromethyl (2S)-2-amino-3-phenylpropanoate
CID 174842836
[2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate
CID 91607863
(3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid
CID 87404801
3-methylbutyl 2-amino-3-phenylpropanoate
CID 61278471
2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid
CID 70637765
3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one
CID 161370399

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid?
The IUPAC name of (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid (CID 67211646) is (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid.
What is the SMILES notation for (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid?
The canonical SMILES for (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid is CC(C)C[C@H](N)[C@H](CC(=O)O)OC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid?
The InChIKey is FCUTVQNDUBTNSU-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-11(2)8-13(18)15(10-16(20)21)23-17(22)14(19)9-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10,18-19H2,1-2H3,(H,20,21)/t13-,14-,15-/m0/s1.
What are the key properties of (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid?
(3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid has a molecular weight of 322.41 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid is sourced from PubChem (CID 67211646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).