(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid

C18H20N2O6S — CID 10500709

IUPAC(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O6S/c1-13(2)17(18(21)22)19(12-14-8-4-3-5-9-14)27(25,26)16-11-7-6-10-15(16)20(23)24/h3-11,13,17H,12H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyCRVQHMVAXUJMBD-KRWDZBQOSA-N
MW392.43 g/mol
LogP2.89
Rot. Bonds8

About (2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid

(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 10500709) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is (2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID10500709
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O6S/c1-13(2)17(18(21)22)19(12-14-8-4-3-5-9-14)27(25,26)16-11-7-6-10-15(16)20(23)24/h3-11,13,17H,12H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyCRVQHMVAXUJMBD-KRWDZBQOSA-N
XLogP2.89
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
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

(2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid
CID 10810829
N-benzyl-2-nitro-N-(1-phenoxypropan-2-yl)benzenesulfonamide
CID 141311472
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2796754
(2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 10836847
N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 43001354
N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 47087301
N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide
CID 101036600
N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173687
N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
CID 59106656
N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 31066402
(2S)-N-ethyl-N-hydroxy-2-[(2-nitrophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
CID 101412464

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid (CID 10500709) is (2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is CRVQHMVAXUJMBD-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-13(2)17(18(21)22)19(12-14-8-4-3-5-9-14)27(25,26)16-11-7-6-10-15(16)20(23)24/h3-11,13,17H,12H2,1-2H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 392.43 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10500709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).