(3S)-4-amino-3-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride

C10H12ClN3O5 — CID 170988161

IUPAC(3S)-4-amino-3-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride
SMILESCl.NC(=O)[C@H](CC(=O)O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N3O5.ClH/c11-10(16)8(5-9(14)15)12-6-1-3-7(4-2-6)13(17)18;/h1-4,8,12H,5H2,(H2,11,16)(H,14,15);1H/t8-;/m0./s1
InChIKeyJANCSVWUDXKGTR-QRPNPIFTSA-N
MW289.68 g/mol
LogP0.76
Rot. Bonds6

About (3S)-4-amino-3-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride

(3S)-4-amino-3-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride (PubChem CID 170988161) has the molecular formula C10H12ClN3O5 and a molecular weight of 289.68 g/mol. Its IUPAC name is (3S)-4-amino-3-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-4-amino-3-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride
PubChem CID170988161
Molecular FormulaC10H12ClN3O5
Molecular Weight289.68 g/mol
Exact Mass289.05
IUPAC Name(3S)-4-amino-3-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride
SMILESCl.NC(=O)[C@H](CC(=O)O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N3O5.ClH/c11-10(16)8(5-9(14)15)12-6-1-3-7(4-2-6)13(17)18;/h1-4,8,12H,5H2,(H2,11,16)(H,14,15);1H/t8-;/m0./s1
InChIKeyJANCSVWUDXKGTR-QRPNPIFTSA-N
XLogP0.76
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 50.76
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

(4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid
CID 76851981
2-(4-nitroanilino)propanamide
CID 43400796
methyl 3-hydroxy-2-(4-nitroanilino)propanoate
CID 62004923
(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
CID 22859396
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725
methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671
2-(3-cyano-4-nitroanilino)butanedioic acid
CID 115499965
3-methyl-2-(4-nitroanilino)butanoic acid
CID 16769246
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
(2R)-2-(2,4-dinitroanilino)butanedioic acid
CID 15593838

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride?
The IUPAC name of (3S)-4-amino-3-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride (CID 170988161) is (3S)-4-amino-3-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for (3S)-4-amino-3-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for (3S)-4-amino-3-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride is Cl.NC(=O)[C@H](CC(=O)O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S)-4-amino-3-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride?
The InChIKey is JANCSVWUDXKGTR-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H11N3O5.ClH/c11-10(16)8(5-9(14)15)12-6-1-3-7(4-2-6)13(17)18;/h1-4,8,12H,5H2,(H2,11,16)(H,14,15);1H/t8-;/m0./s1.
What are the key properties of (3S)-4-amino-3-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride?
(3S)-4-amino-3-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride has a molecular weight of 289.68 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 170988161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).