3-methyl-2-(phenylcarbamoylamino)butanoic acid

C12H16N2O3 — CID 2944809

IUPAC3-methyl-2-(phenylcarbamoylamino)butanoic acid
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-8(2)10(11(15)16)14-12(17)13-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyIIJAEFRNONKHQP-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.92
Rot. Bonds4

About 3-methyl-2-(phenylcarbamoylamino)butanoic acid

3-methyl-2-(phenylcarbamoylamino)butanoic acid (PubChem CID 2944809) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-methyl-2-(phenylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(phenylcarbamoylamino)butanoic acid
PubChem CID2944809
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-methyl-2-(phenylcarbamoylamino)butanoic acid
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-8(2)10(11(15)16)14-12(17)13-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyIIJAEFRNONKHQP-UHFFFAOYSA-N
XLogP1.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(Anilinocarbonyl)amino]acetic acid
CID 230718
1-(Phenylcarbamoyl)proline
CID 2946785
2-(Phenylamino)propanoic acid
CID 2760357
(S)-2-[3-(2,4-Dimethyl-phenyl)-ureido]-4-methyl-pentanoic acid
CID 945244
(R)-2-[3-(2-Fluoro-phenyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 946613
(S)-2-[3-(4-Butyl-phenyl)-ureido]-propionic acid
CID 2033300
(S)-2-[3-(2,4-Dimethyl-phenyl)-ureido]-3-methyl-pentanoic acid
CID 16681779
(S)-2-[3-(4-Ethyl-phenyl)-ureido]-3-methyl-pentanoic acid
CID 16682293
N-(phenylcarbamothioyl)valine
CID 3724093
n-(((2-Methylphenyl)amino)carbonyl)glycine
CID 303776
N-[(4-methylphenyl)carbamoyl]-L-methionine
CID 663871
4-[(Anilinocarbonyl)amino]butanoic acid
CID 3527272

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(phenylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(phenylcarbamoylamino)butanoic acid (CID 2944809) is 3-methyl-2-(phenylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(phenylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(phenylcarbamoylamino)butanoic acid is CC(C)C(NC(=O)Nc1ccccc1)C(=O)O.
What is the InChIKey of 3-methyl-2-(phenylcarbamoylamino)butanoic acid?
The InChIKey is IIJAEFRNONKHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(2)10(11(15)16)14-12(17)13-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-methyl-2-(phenylcarbamoylamino)butanoic acid?
3-methyl-2-(phenylcarbamoylamino)butanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(phenylcarbamoylamino)butanoic acid is sourced from PubChem (CID 2944809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).