(2R)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid

C18H19N3O7S — CID 177376813

IUPAC(2R)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid
SMILESO=C(CC[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)NCc1ccccc1
InChIInChI=1S/C18H19N3O7S/c22-17(19-12-13-4-2-1-3-5-13)11-10-16(18(23)24)20-29(27,28)15-8-6-14(7-9-15)21(25)26/h1-9,16,20H,10-12H2,(H,19,22)(H,23,24)/t16-/m1/s1
InChIKeyDPMNMEXKPODRQY-MRXNPFEDSA-N
MW421.43 g/mol
LogP1.42
Rot. Bonds10

About (2R)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid

(2R)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid (PubChem CID 177376813) has the molecular formula C18H19N3O7S and a molecular weight of 421.43 g/mol. Its IUPAC name is (2R)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid
PubChem CID177376813
Molecular FormulaC18H19N3O7S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC Name(2R)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid
SMILESO=C(CC[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)NCc1ccccc1
InChIInChI=1S/C18H19N3O7S/c22-17(19-12-13-4-2-1-3-5-13)11-10-16(18(23)24)20-29(27,28)15-8-6-14(7-9-15)21(25)26/h1-9,16,20H,10-12H2,(H,19,22)(H,23,24)/t16-/m1/s1
InChIKeyDPMNMEXKPODRQY-MRXNPFEDSA-N
XLogP1.42
TPSA155.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid?
The IUPAC name of (2R)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid (CID 177376813) is (2R)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid is O=C(CC[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)NCc1ccccc1.
What is the InChIKey of (2R)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid?
The InChIKey is DPMNMEXKPODRQY-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19N3O7S/c22-17(19-12-13-4-2-1-3-5-13)11-10-16(18(23)24)20-29(27,28)15-8-6-14(7-9-15)21(25)26/h1-9,16,20H,10-12H2,(H,19,22)(H,23,24)/t16-/m1/s1.
What are the key properties of (2R)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid?
(2R)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid has a molecular weight of 421.43 g/mol, XLogP of 1.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(benzylamino)-2-[(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 177376813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).