(2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid

C12H16N2O6S — CID 104934781

IUPAC(2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid
SMILESCCC[C@H](NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16N2O6S/c1-2-5-10(12(15)16)13-21(19,20)8-9-6-3-4-7-11(9)14(17)18/h3-4,6-7,10,13H,2,5,8H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyUDZRPTPIWUXTDT-JTQLQIEISA-N
MW316.33 g/mol
LogP1.27
Rot. Bonds8

About (2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid

(2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid (PubChem CID 104934781) has the molecular formula C12H16N2O6S and a molecular weight of 316.33 g/mol. Its IUPAC name is (2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid
PubChem CID104934781
Molecular FormulaC12H16N2O6S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name(2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid
SMILESCCC[C@H](NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16N2O6S/c1-2-5-10(12(15)16)13-21(19,20)8-9-6-3-4-7-11(9)14(17)18/h3-4,6-7,10,13H,2,5,8H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyUDZRPTPIWUXTDT-JTQLQIEISA-N
XLogP1.27
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.27
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'}

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Related Compounds

2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 43631147
N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 65314292
2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
CID 62022787
N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide
CID 75506109
(2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid
CID 107564888
N-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 59537384
(2R)-2-[(4-fluoro-3-nitrophenyl)sulfonylamino]pentanoic acid
CID 107564868
2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630377
(2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid
CID 122044756
2-[(2-nitrophenyl)methylsulfonylamino]acetamide
CID 64591767
4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid
CID 62021246
N-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide
CID 104624312

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid (CID 104934781) is (2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid is CCC[C@H](NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid?
The InChIKey is UDZRPTPIWUXTDT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-2-5-10(12(15)16)13-21(19,20)8-9-6-3-4-7-11(9)14(17)18/h3-4,6-7,10,13H,2,5,8H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid?
(2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid has a molecular weight of 316.33 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid is sourced from PubChem (CID 104934781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).