(2S)-6-amino-2-[[(3S)-1-[(1S)-1-carboxyethyl]-2-oxoazepan-3-yl]amino]hexanoic acid

C15H27N3O5 — CID 18605785

IUPAC(2S)-6-amino-2-[[(3S)-1-[(1S)-1-carboxyethyl]-2-oxoazepan-3-yl]amino]hexanoic acid
SMILESC[C@@H](C(=O)O)N1CCCC[C@H](N[C@@H](CCCCN)C(=O)O)C1=O
InChIInChI=1S/C15H27N3O5/c1-10(14(20)21)18-9-5-3-6-11(13(18)19)17-12(15(22)23)7-2-4-8-16/h10-12,17H,2-9,16H2,1H3,(H,20,21)(H,22,23)/t10-,11-,12-/m0/s1
InChIKeyKTKCEEBWPOTZES-SRVKXCTJSA-N
MW329.40 g/mol
LogP0.01
Rot. Bonds9

About (2S)-6-amino-2-[[(3S)-1-[(1S)-1-carboxyethyl]-2-oxoazepan-3-yl]amino]hexanoic acid

(2S)-6-amino-2-[[(3S)-1-[(1S)-1-carboxyethyl]-2-oxoazepan-3-yl]amino]hexanoic acid (PubChem CID 18605785) has the molecular formula C15H27N3O5 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(3S)-1-[(1S)-1-carboxyethyl]-2-oxoazepan-3-yl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(3S)-1-[(1S)-1-carboxyethyl]-2-oxoazepan-3-yl]amino]hexanoic acid
PubChem CID18605785
Molecular FormulaC15H27N3O5
Molecular Weight329.40 g/mol
Exact Mass329.20
IUPAC Name(2S)-6-amino-2-[[(3S)-1-[(1S)-1-carboxyethyl]-2-oxoazepan-3-yl]amino]hexanoic acid
SMILESC[C@@H](C(=O)O)N1CCCC[C@H](N[C@@H](CCCCN)C(=O)O)C1=O
InChIInChI=1S/C15H27N3O5/c1-10(14(20)21)18-9-5-3-6-11(13(18)19)17-12(15(22)23)7-2-4-8-16/h10-12,17H,2-9,16H2,1H3,(H,20,21)(H,22,23)/t10-,11-,12-/m0/s1
InChIKeyKTKCEEBWPOTZES-SRVKXCTJSA-N
XLogP0.01
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(3S)-1-[(1S)-1-carboxyethyl]-2-oxoazepan-3-yl]amino]hexanoic 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

6-amino-2-(cyclopentylamino)hexanoic acid
CID 19080804
6-amino-2-[(6-carboxyoxy-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazin-3-yl)amino]hexanoic acid
CID 70536332
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid
CID 50998131
2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]hexanoic acid
CID 106257611
9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid
CID 14301786
(2S)-6-amino-2-(cyclohexanecarbonylamino)hexanoic acid
CID 22838737
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
(2S)-7-amino-N-cyclohexyloxy-2-methylheptanamide
CID 89167578
(2R)-7-amino-N-cyclohexyloxy-2-methylheptanamide
CID 89167403
methyl (2S)-2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoazepan-1-yl]-4-methylpentanoate
CID 10647053
6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid
CID 54551262
2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid
CID 23322524

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(3S)-1-[(1S)-1-carboxyethyl]-2-oxoazepan-3-yl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(3S)-1-[(1S)-1-carboxyethyl]-2-oxoazepan-3-yl]amino]hexanoic acid (CID 18605785) is (2S)-6-amino-2-[[(3S)-1-[(1S)-1-carboxyethyl]-2-oxoazepan-3-yl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(3S)-1-[(1S)-1-carboxyethyl]-2-oxoazepan-3-yl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(3S)-1-[(1S)-1-carboxyethyl]-2-oxoazepan-3-yl]amino]hexanoic acid is C[C@@H](C(=O)O)N1CCCC[C@H](N[C@@H](CCCCN)C(=O)O)C1=O.
What is the InChIKey of (2S)-6-amino-2-[[(3S)-1-[(1S)-1-carboxyethyl]-2-oxoazepan-3-yl]amino]hexanoic acid?
The InChIKey is KTKCEEBWPOTZES-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H27N3O5/c1-10(14(20)21)18-9-5-3-6-11(13(18)19)17-12(15(22)23)7-2-4-8-16/h10-12,17H,2-9,16H2,1H3,(H,20,21)(H,22,23)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(3S)-1-[(1S)-1-carboxyethyl]-2-oxoazepan-3-yl]amino]hexanoic acid?
(2S)-6-amino-2-[[(3S)-1-[(1S)-1-carboxyethyl]-2-oxoazepan-3-yl]amino]hexanoic acid has a molecular weight of 329.40 g/mol, XLogP of 0.01, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(3S)-1-[(1S)-1-carboxyethyl]-2-oxoazepan-3-yl]amino]hexanoic acid is sourced from PubChem (CID 18605785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).