(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid

C12H16N2O6S — CID 702569

IUPAC(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16N2O6S/c1-8(2)7-9(12(15)16)13-21(19,20)11-6-4-3-5-10(11)14(17)18/h3-6,8-9,13H,7H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyVRHVHBIUCNRUOK-VIFPVBQESA-N
MW316.34 g/mol
LogP1.37
Rot. Bonds7

About (2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid

(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid (PubChem CID 702569) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
PubChem CID702569
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16N2O6S/c1-8(2)7-9(12(15)16)13-21(19,20)11-6-4-3-5-10(11)14(17)18/h3-6,8-9,13H,7H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyVRHVHBIUCNRUOK-VIFPVBQESA-N
XLogP1.37
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.37
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-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
CID 24761708
(2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid
CID 53474586
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
(2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 40608062
(2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid
CID 67542806
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
(2R)-2-[(2-nitrophenyl)sulfonylamino]-N-phenylpropanamide
CID 95321208
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate
CID 139801315

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid (CID 702569) is (2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid is CC(C)C[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid?
The InChIKey is VRHVHBIUCNRUOK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-8(2)7-9(12(15)16)13-21(19,20)11-6-4-3-5-10(11)14(17)18/h3-6,8-9,13H,7H2,1-2H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid?
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid has a molecular weight of 316.34 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 702569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).