(2R)-3-[(3-nitrophenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid

C12H12N2O7S — CID 56684140

IUPAC(2R)-3-[(3-nitrophenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)N[C@@H](CSCc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H12N2O7S/c15-10(12(18)19)13-9(11(16)17)6-22-5-7-2-1-3-8(4-7)14(20)21/h1-4,9H,5-6H2,(H,13,15)(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyOBSYIMVMIJBTMQ-VIFPVBQESA-N
MW328.30 g/mol
LogP0.48
Rot. Bonds7

About (2R)-3-[(3-nitrophenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid

(2R)-3-[(3-nitrophenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid (PubChem CID 56684140) has the molecular formula C12H12N2O7S and a molecular weight of 328.30 g/mol. Its IUPAC name is (2R)-3-[(3-nitrophenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(3-nitrophenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid
PubChem CID56684140
Molecular FormulaC12H12N2O7S
Molecular Weight328.30 g/mol
Exact Mass328.04
IUPAC Name(2R)-3-[(3-nitrophenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)N[C@@H](CSCc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H12N2O7S/c15-10(12(18)19)13-9(11(16)17)6-22-5-7-2-1-3-8(4-7)14(20)21/h1-4,9H,5-6H2,(H,13,15)(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyOBSYIMVMIJBTMQ-VIFPVBQESA-N
XLogP0.48
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(Methylsulfanyl)-2-[(3-nitrophenyl)formamido]butanoic acid
CID 3768054
4-(3-Nitrobenzylthio)-2-aminobutanoic acid
CID 44408227
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-nitrobenzylthio)propanoic acid
CID 44581658
4-(2-Nitrobenzylthio)-2-aminobutanoic acid
CID 44408226
(4R)-3-(2-aminoacetyl)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 54581206
2-(4-Nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2829675
(4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610568
(4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 12915637
L-Cysteine, N-acetyl-S-(4-nitrophenyl)-
CID 185069
(2R)-2-[(carboxylatoformyl)amino]-3-[(3-nitrophenyl)methylsulfanyl]propanoate
CID 72200518
2-(3-Nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2787521
2-(4-Methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2876196

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(3-nitrophenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid?
The IUPAC name of (2R)-3-[(3-nitrophenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid (CID 56684140) is (2R)-3-[(3-nitrophenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid.
What is the SMILES notation for (2R)-3-[(3-nitrophenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid?
The canonical SMILES for (2R)-3-[(3-nitrophenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid is O=C(O)C(=O)N[C@@H](CSCc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2R)-3-[(3-nitrophenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid?
The InChIKey is OBSYIMVMIJBTMQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12N2O7S/c15-10(12(18)19)13-9(11(16)17)6-22-5-7-2-1-3-8(4-7)14(20)21/h1-4,9H,5-6H2,(H,13,15)(H,16,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2R)-3-[(3-nitrophenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid?
(2R)-3-[(3-nitrophenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid has a molecular weight of 328.30 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(3-nitrophenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 56684140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).