(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid

C12H12N2O7 — CID 71404929

IUPAC(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H12N2O7/c15-10(13-9(12(18)19)6-11(16)17)5-7-1-3-8(4-2-7)14(20)21/h1-4,9H,5-6H2,(H,13,15)(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyYRONLHYSTHKATF-VIFPVBQESA-N
MW296.24 g/mol
LogP0.18
Rot. Bonds7

About (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid

(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid (PubChem CID 71404929) has the molecular formula C12H12N2O7 and a molecular weight of 296.24 g/mol. Its IUPAC name is (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
PubChem CID71404929
Molecular FormulaC12H12N2O7
Molecular Weight296.24 g/mol
Exact Mass296.06
IUPAC Name(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H12N2O7/c15-10(13-9(12(18)19)6-11(16)17)5-7-1-3-8(4-2-7)14(20)21/h1-4,9H,5-6H2,(H,13,15)(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyYRONLHYSTHKATF-VIFPVBQESA-N
XLogP0.18
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 50.18
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)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
CID 107143905
2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 62696087
4-(4-nitrophenyl)-3-oxobutanoic acid
CID 90710883
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
(2S)-2-[[2-[methyl-[2-[methyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid
CID 11718782
N-ethyl-2-[[2-(4-nitrophenyl)acetyl]amino]propanamide
CID 47112942
(2R)-2-(2,4-dinitroanilino)butanedioic acid
CID 15593838
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide
CID 79247463
2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 18919518
potassium 2-(4-nitrophenyl)acetate
CID 15261201

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid (CID 71404929) is (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid is O=C(O)C[C@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid?
The InChIKey is YRONLHYSTHKATF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12N2O7/c15-10(13-9(12(18)19)6-11(16)17)5-7-1-3-8(4-2-7)14(20)21/h1-4,9H,5-6H2,(H,13,15)(H,16,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid?
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid has a molecular weight of 296.24 g/mol, XLogP of 0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid is sourced from PubChem (CID 71404929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).