(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid

C12H16N2O4S — CID 92860184

IUPAC(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
SMILESCC(C)C[C@@H](NSc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-8(2)7-9(12(15)16)13-19-11-6-4-3-5-10(11)14(17)18/h3-6,8-9,13H,7H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyOITRGNOZDXVYFU-SECBINFHSA-N
MW284.34 g/mol
LogP2.69
Rot. Bonds7

About (2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid

(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid (PubChem CID 92860184) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
PubChem CID92860184
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
SMILESCC(C)C[C@@H](NSc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-8(2)7-9(12(15)16)13-19-11-6-4-3-5-10(11)14(17)18/h3-6,8-9,13H,7H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyOITRGNOZDXVYFU-SECBINFHSA-N
XLogP2.69
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid
CID 134990739
(2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid
CID 129360518
2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid
CID 117059558
(2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid
CID 71404794
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate
CID 165343510
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
(2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid
CID 40539757
(2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate
CID 6945385
N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid
CID 133126775
(2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid
CID 122050070

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid (CID 92860184) is (2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid is CC(C)C[C@@H](NSc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid?
The InChIKey is OITRGNOZDXVYFU-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-8(2)7-9(12(15)16)13-19-11-6-4-3-5-10(11)14(17)18/h3-6,8-9,13H,7H2,1-2H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid?
(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid has a molecular weight of 284.34 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid is sourced from PubChem (CID 92860184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).