2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid

C11H13N3O5S — CID 100974963

IUPAC2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid
SMILESCN[C@@H](CSc1cc([N+](=O)[O-])ccc1C(=O)O)C(N)=O
InChIInChI=1S/C11H13N3O5S/c1-13-8(10(12)15)5-20-9-4-6(14(18)19)2-3-7(9)11(16)17/h2-4,8,13H,5H2,1H3,(H2,12,15)(H,16,17)/t8-/m0/s1
InChIKeyCYPALGBUNDSKKR-QMMMGPOBSA-N
MW299.31 g/mol
LogP0.46
Rot. Bonds7

About 2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid

2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid (PubChem CID 100974963) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid
PubChem CID100974963
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid
SMILESCN[C@@H](CSc1cc([N+](=O)[O-])ccc1C(=O)O)C(N)=O
InChIInChI=1S/C11H13N3O5S/c1-13-8(10(12)15)5-20-9-4-6(14(18)19)2-3-7(9)11(16)17/h2-4,8,13H,5H2,1H3,(H2,12,15)(H,16,17)/t8-/m0/s1
InChIKeyCYPALGBUNDSKKR-QMMMGPOBSA-N
XLogP0.46
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid
CID 66104410
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
CID 114790123
2-(1-aminoethylamino)-4-nitrobenzoic acid
CID 18422645
2-(2-methylbutanoylamino)-4-nitrobenzoic acid
CID 55177104
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 107768532
2-(3-hydroxybutylamino)-4-nitrobenzoic acid
CID 64912934
N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide
CID 76935104
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid
CID 43311833

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid?
The IUPAC name of 2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid (CID 100974963) is 2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid.
What is the SMILES notation for 2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid?
The canonical SMILES for 2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid is CN[C@@H](CSc1cc([N+](=O)[O-])ccc1C(=O)O)C(N)=O.
What is the InChIKey of 2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid?
The InChIKey is CYPALGBUNDSKKR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-13-8(10(12)15)5-20-9-4-6(14(18)19)2-3-7(9)11(16)17/h2-4,8,13H,5H2,1H3,(H2,12,15)(H,16,17)/t8-/m0/s1.
What are the key properties of 2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid?
2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid has a molecular weight of 299.31 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid is sourced from PubChem (CID 100974963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).