2-methyl-4-[[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid

C14H19N3O4 — CID 80536782

IUPAC2-methyl-4-[[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid
SMILESCC(CCNC(=O)CNC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C14H19N3O4/c1-10(13(19)20)7-8-15-12(18)9-16-14(21)17-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyCQTDMMWQMWVPHX-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.04
Rot. Bonds7

About 2-methyl-4-[[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid

2-methyl-4-[[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid (PubChem CID 80536782) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-methyl-4-[[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid
PubChem CID80536782
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-methyl-4-[[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid
SMILESCC(CCNC(=O)CNC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C14H19N3O4/c1-10(13(19)20)7-8-15-12(18)9-16-14(21)17-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyCQTDMMWQMWVPHX-UHFFFAOYSA-N
XLogP1.04
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-(phenylcarbamoylamino)pentanoic acid
CID 113440698
2-[[2-(phenylcarbamoylamino)acetyl]amino]propanoic acid
CID 43170816
5-anilino-2-methyl-5-oxopentanoic acid
CID 2950289
(2R)-5-anilino-2-methyl-5-oxopentanoic acid
CID 976695
2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 80540752
N-(2-hydroxy-2-methylpropyl)-2-(phenylcarbamoylamino)acetamide
CID 65109810
4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 80537856
4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid
CID 80541759
ethyl 2-[[2-(phenylcarbamoylamino)acetyl]amino]propanoate
CID 61381164
N-[2-(4-methylphenyl)sulfanylethyl]-2-(phenylcarbamoylamino)acetamide
CID 24583699
2-methyl-4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 80537249
N-[2-(4-methoxyphenyl)ethyl]-2-(phenylcarbamoylamino)acetamide
CID 42158481

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid?
The IUPAC name of 2-methyl-4-[[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid (CID 80536782) is 2-methyl-4-[[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid is CC(CCNC(=O)CNC(=O)Nc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-4-[[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid?
The InChIKey is CQTDMMWQMWVPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10(13(19)20)7-8-15-12(18)9-16-14(21)17-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 2-methyl-4-[[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid?
2-methyl-4-[[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.04, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid is sourced from PubChem (CID 80536782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).