(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid

C11H12N2O6S — CID 107833210

IUPAC(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
SMILESCSc1ccc(C(=O)NC[C@H](O)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6S/c1-20-9-3-2-6(4-7(9)13(18)19)10(15)12-5-8(14)11(16)17/h2-4,8,14H,5H2,1H3,(H,12,15)(H,16,17)/t8-/m0/s1
InChIKeyFWFZLINJHDXJNB-QMMMGPOBSA-N
MW300.29 g/mol
LogP0.49
Rot. Bonds6

About (2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid

(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid (PubChem CID 107833210) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
PubChem CID107833210
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
SMILESCSc1ccc(C(=O)NC[C@H](O)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6S/c1-20-9-3-2-6(4-7(9)13(18)19)10(15)12-5-8(14)11(16)17/h2-4,8,14H,5H2,1H3,(H,12,15)(H,16,17)/t8-/m0/s1
InChIKeyFWFZLINJHDXJNB-QMMMGPOBSA-N
XLogP0.49
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 50.49
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'}

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Related Compounds

methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate
CID 103957999
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167058
N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide
CID 24650060
N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893
N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide
CID 112827335
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 4808886
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 65453650
3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid
CID 82991240
N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide
CID 115877899

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid (CID 107833210) is (2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid is CSc1ccc(C(=O)NC[C@H](O)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid?
The InChIKey is FWFZLINJHDXJNB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12N2O6S/c1-20-9-3-2-6(4-7(9)13(18)19)10(15)12-5-8(14)11(16)17/h2-4,8,14H,5H2,1H3,(H,12,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid?
(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid has a molecular weight of 300.29 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 107833210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).