(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid

C17H31N3O4 — CID 13247875

IUPAC(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid
SMILESC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NC1C(C)(C)CCCC1(C)C
InChIInChI=1S/C17H31N3O4/c1-10(19-14(24)11(18)9-12(21)22)13(23)20-15-16(2,3)7-6-8-17(15,4)5/h10-11,15H,6-9,18H2,1-5H3,(H,19,24)(H,20,23)(H,21,22)/t10-,11+/m1/s1
InChIKeyRSMRCCFYFDOGPB-MNOVXSKESA-N
MW341.45 g/mol
LogP1.01
Rot. Bonds6

About (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid

(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid (PubChem CID 13247875) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid
PubChem CID13247875
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Name(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid
SMILESC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NC1C(C)(C)CCCC1(C)C
InChIInChI=1S/C17H31N3O4/c1-10(19-14(24)11(18)9-12(21)22)13(23)20-15-16(2,3)7-6-8-17(15,4)5/h10-11,15H,6-9,18H2,1-5H3,(H,19,24)(H,20,23)(H,21,22)/t10-,11+/m1/s1
InChIKeyRSMRCCFYFDOGPB-MNOVXSKESA-N
XLogP1.01
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid (CID 13247875) is (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid is C[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NC1C(C)(C)CCCC1(C)C.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid?
The InChIKey is RSMRCCFYFDOGPB-MNOVXSKESA-N. The full InChI is InChI=1S/C17H31N3O4/c1-10(19-14(24)11(18)9-12(21)22)13(23)20-15-16(2,3)7-6-8-17(15,4)5/h10-11,15H,6-9,18H2,1-5H3,(H,19,24)(H,20,23)(H,21,22)/t10-,11+/m1/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid?
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid has a molecular weight of 341.45 g/mol, XLogP of 1.01, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,6,6-tetramethylcyclohexyl)amino]propan-2-yl]amino]butanoic acid is sourced from PubChem (CID 13247875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).