(2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid

C10H10N2O6 — CID 95564429

IUPAC(2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid
SMILESN[C@@H](C(=O)O)[C@@H](C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N2O6/c11-8(10(15)16)7(9(13)14)5-1-3-6(4-2-5)12(17)18/h1-4,7-8H,11H2,(H,13,14)(H,15,16)/t7-,8+/m0/s1
InChIKeyXTVUQRMWMZQWHQ-JGVFFNPUSA-N
MW254.20 g/mol
LogP0.17
Rot. Bonds5

About (2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid

(2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid (PubChem CID 95564429) has the molecular formula C10H10N2O6 and a molecular weight of 254.20 g/mol. Its IUPAC name is (2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid.

Molecular Properties

Compound Name(2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid
PubChem CID95564429
Molecular FormulaC10H10N2O6
Molecular Weight254.20 g/mol
Exact Mass254.05
IUPAC Name(2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid
SMILESN[C@@H](C(=O)O)[C@@H](C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N2O6/c11-8(10(15)16)7(9(13)14)5-1-3-6(4-2-5)12(17)18/h1-4,7-8H,11H2,(H,13,14)(H,15,16)/t7-,8+/m0/s1
InChIKeyXTVUQRMWMZQWHQ-JGVFFNPUSA-N
XLogP0.17
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid
CID 11659028
(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid
CID 177432789
3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione
CID 91547791
(4-nitrophenyl)-phenylmethanamine
CID 19975165
2,3-dihydroxy-3-(4-nitrophenyl)propanamide
CID 171868264
(2S)-3-methyl-2-(4-nitrophenyl)butanoate
CID 6953073
(2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid
CID 40558447
(2R)-2-(4-nitrophenyl)-2-sulfoacetic acid
CID 88716025
(3S)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoic acid;hydrochloride
CID 53487734
bis(4-nitrophenyl)methanol
CID 12768612

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid?
The IUPAC name of (2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid (CID 95564429) is (2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid.
What is the SMILES notation for (2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid?
The canonical SMILES for (2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid is N[C@@H](C(=O)O)[C@@H](C(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid?
The InChIKey is XTVUQRMWMZQWHQ-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H10N2O6/c11-8(10(15)16)7(9(13)14)5-1-3-6(4-2-5)12(17)18/h1-4,7-8H,11H2,(H,13,14)(H,15,16)/t7-,8+/m0/s1.
What are the key properties of (2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid?
(2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid has a molecular weight of 254.20 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid is sourced from PubChem (CID 95564429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).