(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid

C16H22N2O6S — CID 119193744

IUPAC(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CSCc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C16H22N2O6S/c1-4-10(2)15(16(20)21)17-14(19)9-25-8-11-5-6-13(24-3)12(7-11)18(22)23/h5-7,10,15H,4,8-9H2,1-3H3,(H,17,19)(H,20,21)/t10-,15-/m0/s1
InChIKeyUVGWSYPWYVAXGH-BONVTDFDSA-N
MW370.43 g/mol
LogP2.45
Rot. Bonds10

About (2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid (PubChem CID 119193744) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
PubChem CID119193744
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CSCc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C16H22N2O6S/c1-4-10(2)15(16(20)21)17-14(19)9-25-8-11-5-6-13(24-3)12(7-11)18(22)23/h5-7,10,15H,4,8-9H2,1-3H3,(H,17,19)(H,20,21)/t10-,15-/m0/s1
InChIKeyUVGWSYPWYVAXGH-BONVTDFDSA-N
XLogP2.45
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.45
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'}

Analyze (2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic 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-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119213141
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 55608063
N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 105353097
N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 119589146
2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119205758
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 55606419
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide
CID 55607639
N-[4-(dimethylsulfamoyl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 39091699
2-amino-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 60929864

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid (CID 119193744) is (2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CSCc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is UVGWSYPWYVAXGH-BONVTDFDSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-4-10(2)15(16(20)21)17-14(19)9-25-8-11-5-6-13(24-3)12(7-11)18(22)23/h5-7,10,15H,4,8-9H2,1-3H3,(H,17,19)(H,20,21)/t10-,15-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 370.43 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119193744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).