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

C13H17N3O6 — CID 44592696

IUPAC4-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]butanoic acid
SMILESN[C@@H](C(=O)NCCCC(=O)O)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O6/c14-11(13(20)15-7-1-2-10(17)18)12(19)8-3-5-9(6-4-8)16(21)22/h3-6,11-12,19H,1-2,7,14H2,(H,15,20)(H,17,18)/t11-,12+/m1/s1
InChIKeyXGQOGJPWJTXDHG-NEPJUHHUSA-N
MW311.29 g/mol
LogP-0.06
Rot. Bonds8

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

4-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]butanoic acid (PubChem CID 44592696) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is 4-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]butanoic acid
PubChem CID44592696
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name4-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]butanoic acid
SMILESN[C@@H](C(=O)NCCCC(=O)O)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O6/c14-11(13(20)15-7-1-2-10(17)18)12(19)8-3-5-9(6-4-8)16(21)22/h3-6,11-12,19H,1-2,7,14H2,(H,15,20)(H,17,18)/t11-,12+/m1/s1
InChIKeyXGQOGJPWJTXDHG-NEPJUHHUSA-N
XLogP-0.06
TPSA155.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 5-0.06
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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Related Compounds

(2S)-2-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]-N-hydroxy-4-methylpentanamide
CID 44592734
5-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-5-oxopentanoic acid
CID 165340500
4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 64888177
4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid
CID 122073503
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
2,3-dihydroxy-3-(4-nitrophenyl)propanamide
CID 171868264
2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid
CID 84747170
4-[2-(4-nitrophenyl)ethylamino]butanoic acid
CID 43520095
5-(4-nitroanilino)pentanoic acid
CID 28972234
(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]butanoic acid (CID 44592696) is 4-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]butanoic acid is N[C@@H](C(=O)NCCCC(=O)O)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]butanoic acid?
The InChIKey is XGQOGJPWJTXDHG-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H17N3O6/c14-11(13(20)15-7-1-2-10(17)18)12(19)8-3-5-9(6-4-8)16(21)22/h3-6,11-12,19H,1-2,7,14H2,(H,15,20)(H,17,18)/t11-,12+/m1/s1.
What are the key properties of 4-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]butanoic acid?
4-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]butanoic acid has a molecular weight of 311.29 g/mol, XLogP of -0.06, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]butanoic acid is sourced from PubChem (CID 44592696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).