phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate

C20H22N2O7S — CID 45140419

IUPACphenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate
SMILESCC(C)[C@@H](C(=O)OCC(=O)c1ccccc1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O7S/c1-14(2)19(20(24)29-13-18(23)15-7-5-4-6-8-15)21(3)30(27,28)17-11-9-16(10-12-17)22(25)26/h4-12,14,19H,13H2,1-3H3/t19-/m0/s1
InChIKeyMFVDWXPCNIWZBM-IBGZPJMESA-N
MW434.47 g/mol
LogP2.67
Rot. Bonds9

About phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate

phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate (PubChem CID 45140419) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namephenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate
PubChem CID45140419
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Namephenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate
SMILESCC(C)[C@@H](C(=O)OCC(=O)c1ccccc1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O7S/c1-14(2)19(20(24)29-13-18(23)15-7-5-4-6-8-15)21(3)30(27,28)17-11-9-16(10-12-17)22(25)26/h4-12,14,19H,13H2,1-3H3/t19-/m0/s1
InChIKeyMFVDWXPCNIWZBM-IBGZPJMESA-N
XLogP2.67
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907
methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate
CID 16732054
phenacyl 2-(4-nitrophenyl)sulfonylbenzoate
CID 1294907
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 7062737
N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 47149207
ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-3-methylpentanoate
CID 4184123
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
(3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid
CID 16732198
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1311205
phenacyl 3-nitrobenzenesulfonate
CID 71336544
ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate
CID 3280981
methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate
CID 16732339

Frequently Asked Questions

What is the IUPAC name of phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate?
The IUPAC name of phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate (CID 45140419) is phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate.
What is the SMILES notation for phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate?
The canonical SMILES for phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate is CC(C)[C@@H](C(=O)OCC(=O)c1ccccc1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate?
The InChIKey is MFVDWXPCNIWZBM-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-14(2)19(20(24)29-13-18(23)15-7-5-4-6-8-15)21(3)30(27,28)17-11-9-16(10-12-17)22(25)26/h4-12,14,19H,13H2,1-3H3/t19-/m0/s1.
What are the key properties of phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate?
phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate has a molecular weight of 434.47 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 45140419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).