(2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid

C11H14N2O4S2 — CID 129360518

IUPAC(2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid
SMILESCSCC[C@@H](NSc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H14N2O4S2/c1-18-7-6-8(11(14)15)12-19-10-5-3-2-4-9(10)13(16)17/h2-5,8,12H,6-7H2,1H3,(H,14,15)/t8-/m1/s1
InChIKeyVIKNEZQWTWSVSG-MRVPVSSYSA-N
MW302.38 g/mol
LogP2.40
Rot. Bonds8

About (2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid

(2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid (PubChem CID 129360518) has the molecular formula C11H14N2O4S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid
PubChem CID129360518
Molecular FormulaC11H14N2O4S2
Molecular Weight302.38 g/mol
Exact Mass302.04
IUPAC Name(2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid
SMILESCSCC[C@@H](NSc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H14N2O4S2/c1-18-7-6-8(11(14)15)12-19-10-5-3-2-4-9(10)13(16)17/h2-5,8,12H,6-7H2,1H3,(H,14,15)/t8-/m1/s1
InChIKeyVIKNEZQWTWSVSG-MRVPVSSYSA-N
XLogP2.40
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic 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

(2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid
CID 71404794
(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
CID 92860184
(2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid
CID 134990739
2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid
CID 117059558
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
(2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 28880396
(2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid
CID 67644026
(2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid
CID 40539757
(2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate
CID 6945385
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
(2S)-2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153458
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid (CID 129360518) is (2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid is CSCC[C@@H](NSc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid?
The InChIKey is VIKNEZQWTWSVSG-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14N2O4S2/c1-18-7-6-8(11(14)15)12-19-10-5-3-2-4-9(10)13(16)17/h2-5,8,12H,6-7H2,1H3,(H,14,15)/t8-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid?
(2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid has a molecular weight of 302.38 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid is sourced from PubChem (CID 129360518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).