(3S)-3-amino-4-(N-nitroanilino)-4-oxobutanoic acid

C10H11N3O5 — CID 67708917

IUPAC(3S)-3-amino-4-(N-nitroanilino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11N3O5/c11-8(6-9(14)15)10(16)12(13(17)18)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,14,15)/t8-/m0/s1
InChIKeyRQEXVADCBRKFDJ-QMMMGPOBSA-N
MW253.21 g/mol
LogP0.01
Rot. Bonds5

About (3S)-3-amino-4-(N-nitroanilino)-4-oxobutanoic acid

(3S)-3-amino-4-(N-nitroanilino)-4-oxobutanoic acid (PubChem CID 67708917) has the molecular formula C10H11N3O5 and a molecular weight of 253.21 g/mol. Its IUPAC name is (3S)-3-amino-4-(N-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(N-nitroanilino)-4-oxobutanoic acid
PubChem CID67708917
Molecular FormulaC10H11N3O5
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name(3S)-3-amino-4-(N-nitroanilino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11N3O5/c11-8(6-9(14)15)10(16)12(13(17)18)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,14,15)/t8-/m0/s1
InChIKeyRQEXVADCBRKFDJ-QMMMGPOBSA-N
XLogP0.01
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid
CID 64897103
ethyl N-nitro-N-phenylcarbamate
CID 69016279
(3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid
CID 18610669
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
CID 22807550
3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 115181352
3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid
CID 64894572
tert-butyl N-nitro-N-phenylcarbamoperoxoate
CID 22446666
(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
CID 22859396
(3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid
CID 174511333
(N-nitroanilino) 2,2,2-trifluoroacetate
CID 175313905
3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 64896315

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(N-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-(N-nitroanilino)-4-oxobutanoic acid (CID 67708917) is (3S)-3-amino-4-(N-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(N-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-(N-nitroanilino)-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)N(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (3S)-3-amino-4-(N-nitroanilino)-4-oxobutanoic acid?
The InChIKey is RQEXVADCBRKFDJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11N3O5/c11-8(6-9(14)15)10(16)12(13(17)18)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,14,15)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-4-(N-nitroanilino)-4-oxobutanoic acid?
(3S)-3-amino-4-(N-nitroanilino)-4-oxobutanoic acid has a molecular weight of 253.21 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(N-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 67708917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).