6-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]hexanoic acid

C15H21N3O6 — CID 44592697

IUPAC6-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]hexanoic acid
SMILESN[C@@H](C(=O)NCCCCCC(=O)O)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21N3O6/c16-13(15(22)17-9-3-1-2-4-12(19)20)14(21)10-5-7-11(8-6-10)18(23)24/h5-8,13-14,21H,1-4,9,16H2,(H,17,22)(H,19,20)/t13-,14+/m1/s1
InChIKeySARUKRLNZDWYGW-KGLIPLIRSA-N
MW339.35 g/mol
LogP0.72
Rot. Bonds10

About 6-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]hexanoic acid

6-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]hexanoic acid (PubChem CID 44592697) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is 6-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]hexanoic acid
PubChem CID44592697
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Name6-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]hexanoic acid
SMILESN[C@@H](C(=O)NCCCCCC(=O)O)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21N3O6/c16-13(15(22)17-9-3-1-2-4-12(19)20)14(21)10-5-7-11(8-6-10)18(23)24/h5-8,13-14,21H,1-4,9,16H2,(H,17,22)(H,19,20)/t13-,14+/m1/s1
InChIKeySARUKRLNZDWYGW-KGLIPLIRSA-N
XLogP0.72
TPSA155.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]hexanoic acid (CID 44592697) is 6-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]hexanoic acid is N[C@@H](C(=O)NCCCCCC(=O)O)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]hexanoic acid?
The InChIKey is SARUKRLNZDWYGW-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H21N3O6/c16-13(15(22)17-9-3-1-2-4-12(19)20)14(21)10-5-7-11(8-6-10)18(23)24/h5-8,13-14,21H,1-4,9,16H2,(H,17,22)(H,19,20)/t13-,14+/m1/s1.
What are the key properties of 6-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]hexanoic acid?
6-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]hexanoic acid has a molecular weight of 339.35 g/mol, XLogP of 0.72, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 44592697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).