(2S)-N-(2-methylpropyl)-2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-3-phenylpropanamide

C22H25N3O5S — CID 139253595

IUPAC(2S)-N-(2-methylpropyl)-2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-3-phenylpropanamide
SMILESC#CCN([C@@H](Cc1ccccc1)C(=O)NCC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25N3O5S/c1-4-14-24(31(29,30)20-12-10-19(11-13-20)25(27)28)21(22(26)23-16-17(2)3)15-18-8-6-5-7-9-18/h1,5-13,17,21H,14-16H2,2-3H3,(H,23,26)/t21-/m0/s1
InChIKeyMBQBFQMJIJQDQQ-NRFANRHFSA-N
MW443.53 g/mol
LogP2.60
Rot. Bonds10

About (2S)-N-(2-methylpropyl)-2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-3-phenylpropanamide

(2S)-N-(2-methylpropyl)-2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-3-phenylpropanamide (PubChem CID 139253595) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is (2S)-N-(2-methylpropyl)-2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-methylpropyl)-2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-3-phenylpropanamide
PubChem CID139253595
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name(2S)-N-(2-methylpropyl)-2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-3-phenylpropanamide
SMILESC#CCN([C@@H](Cc1ccccc1)C(=O)NCC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25N3O5S/c1-4-14-24(31(29,30)20-12-10-19(11-13-20)25(27)28)21(22(26)23-16-17(2)3)15-18-8-6-5-7-9-18/h1,5-13,17,21H,14-16H2,2-3H3,(H,23,26)/t21-/m0/s1
InChIKeyMBQBFQMJIJQDQQ-NRFANRHFSA-N
XLogP2.60
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.60
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methylpropyl)-2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(2-methylpropyl)-2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-3-phenylpropanamide (CID 139253595) is (2S)-N-(2-methylpropyl)-2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(2-methylpropyl)-2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(2-methylpropyl)-2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-3-phenylpropanamide is C#CCN([C@@H](Cc1ccccc1)C(=O)NCC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-N-(2-methylpropyl)-2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-3-phenylpropanamide?
The InChIKey is MBQBFQMJIJQDQQ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-4-14-24(31(29,30)20-12-10-19(11-13-20)25(27)28)21(22(26)23-16-17(2)3)15-18-8-6-5-7-9-18/h1,5-13,17,21H,14-16H2,2-3H3,(H,23,26)/t21-/m0/s1.
What are the key properties of (2S)-N-(2-methylpropyl)-2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-3-phenylpropanamide?
(2S)-N-(2-methylpropyl)-2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-3-phenylpropanamide has a molecular weight of 443.53 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methylpropyl)-2-[(4-nitrophenyl)sulfonyl-prop-2-ynylamino]-3-phenylpropanamide is sourced from PubChem (CID 139253595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).