(2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide

C15H22N4O3 — CID 2093787

IUPAC(2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide
SMILESCC[C@@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C15H22N4O3/c1-4-9(2)13(19-15(16)22)14(21)18-12-7-5-11(6-8-12)17-10(3)20/h5-9,13H,4H2,1-3H3,(H,17,20)(H,18,21)(H3,16,19,22)/t9-,13+/m1/s1
InChIKeyXQCGYOWUMSFZIQ-RNCFNFMXSA-N
MW306.37 g/mol
LogP1.67
Rot. Bonds6

About (2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide

(2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide (PubChem CID 2093787) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is (2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide
PubChem CID2093787
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name(2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide
SMILESCC[C@@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C15H22N4O3/c1-4-9(2)13(19-15(16)22)14(21)18-12-7-5-11(6-8-12)17-10(3)20/h5-9,13H,4H2,1-3H3,(H,17,20)(H,18,21)(H3,16,19,22)/t9-,13+/m1/s1
InChIKeyXQCGYOWUMSFZIQ-RNCFNFMXSA-N
XLogP1.67
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzamide
CID 24640883
2-(carbamoylamino)-3-methyl-N-(4-propan-2-ylphenyl)pentanamide
CID 42908939
2-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-3-methylpentanamide
CID 64792800
2-(carbamoylamino)-3-methyl-N-(4-phenylphenyl)pentanamide
CID 4785458
2-(carbamoylamino)-N-[4-(2-hydroxyethyl)phenyl]-3-methylpentanamide
CID 61221427
2-(carbamoylamino)-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 4780829
(2S,3R)-2-(carbamoylamino)-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 2569295
2-(carbamoylamino)-3-methyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 3924237
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide
CID 2373139
2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide
CID 4621295
N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 3391423

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide?
The IUPAC name of (2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide (CID 2093787) is (2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide.
What is the SMILES notation for (2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide?
The canonical SMILES for (2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide is CC[C@@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of (2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide?
The InChIKey is XQCGYOWUMSFZIQ-RNCFNFMXSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-4-9(2)13(19-15(16)22)14(21)18-12-7-5-11(6-8-12)17-10(3)20/h5-9,13H,4H2,1-3H3,(H,17,20)(H,18,21)(H3,16,19,22)/t9-,13+/m1/s1.
What are the key properties of (2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide?
(2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide has a molecular weight of 306.37 g/mol, XLogP of 1.67, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide is sourced from PubChem (CID 2093787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).