3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid

C14H19N3O4 — CID 64701609

IUPAC3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(=O)Nc1cccc(NC(=O)NC(C)(C)CC(=O)O)c1
InChIInChI=1S/C14H19N3O4/c1-9(18)15-10-5-4-6-11(7-10)16-13(21)17-14(2,3)8-12(19)20/h4-7H,8H2,1-3H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyMRUCXHACOCGJNJ-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.02
Rot. Bonds5

About 3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid

3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 64701609) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID64701609
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(=O)Nc1cccc(NC(=O)NC(C)(C)CC(=O)O)c1
InChIInChI=1S/C14H19N3O4/c1-9(18)15-10-5-4-6-11(7-10)16-13(21)17-14(2,3)8-12(19)20/h4-7H,8H2,1-3H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyMRUCXHACOCGJNJ-UHFFFAOYSA-N
XLogP2.02
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700438
3-[(4-chloro-3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700872
3-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701407
3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid
CID 64700904
3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 65452969
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576482
N-[3-[2-(4-chlorophenyl)propan-2-ylcarbamoylamino]phenyl]acetamide
CID 113216357
4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107809515
N-[3-(hydrazinecarbonylamino)phenyl]acetamide
CID 82283644
3-[[3-(1-hydroxyethyl)phenyl]carbamoylamino]-3-methylbutanamide
CID 106098277
3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107368755
4-(3-acetamidoanilino)-4-oxobutanoic acid
CID 825460

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid (CID 64701609) is 3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid is CC(=O)Nc1cccc(NC(=O)NC(C)(C)CC(=O)O)c1.
What is the InChIKey of 3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is MRUCXHACOCGJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9(18)15-10-5-4-6-11(7-10)16-13(21)17-14(2,3)8-12(19)20/h4-7H,8H2,1-3H3,(H,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid?
3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 64701609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).