3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid

C15H22N2O3 — CID 103994310

IUPAC3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid
SMILESCC(CNC(=O)NC(C(=O)O)C(C)C)c1ccccc1
InChIInChI=1S/C15H22N2O3/c1-10(2)13(14(18)19)17-15(20)16-9-11(3)12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyPYBKKKSIVYRABD-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.20
Rot. Bonds6

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

3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid (PubChem CID 103994310) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid
PubChem CID103994310
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid
SMILESCC(CNC(=O)NC(C(=O)O)C(C)C)c1ccccc1
InChIInChI=1S/C15H22N2O3/c1-10(2)13(14(18)19)17-15(20)16-9-11(3)12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyPYBKKKSIVYRABD-UHFFFAOYSA-N
XLogP2.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-methyl-2-(2-phenylpropylcarbamoylamino)pentanoic acid
CID 104591974
4-methyl-2-(2-phenylpropylcarbamoylamino)pentanoic acid
CID 103994328
(2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid
CID 107840975
5-(2-phenylpropylcarbamoylamino)hexanoic acid
CID 104592008
(2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid
CID 64598628
2-amino-N-(2-phenylpropyl)propanamide
CID 60703339
2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid
CID 115408104
(2S)-2-(2,2-diphenylethylcarbamoylamino)propanoic acid
CID 2005904
2-chloro-N-(2-phenylpropylcarbamoyl)acetamide
CID 104592070
(2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid
CID 79009824
2-iodo-N-(2-phenylpropyl)acetamide
CID 64787373
bicyclo[2.2.0]hexa-1,3,5-triene;N-(2-phenylpropyl)acetamide
CID 175348879

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid (CID 103994310) is 3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid is CC(CNC(=O)NC(C(=O)O)C(C)C)c1ccccc1.
What is the InChIKey of 3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid?
The InChIKey is PYBKKKSIVYRABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)13(14(18)19)17-15(20)16-9-11(3)12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid?
3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 103994310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).