3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid

C15H22N2O3 — CID 61196314

IUPAC3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
SMILESCC(C)c1cccc(NC(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C15H22N2O3/c1-9(2)11-6-5-7-12(8-11)16-15(20)17-13(10(3)4)14(18)19/h5-10,13H,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyYSNPTNRGWLYROV-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.04
Rot. Bonds5

About 3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid

3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid (PubChem CID 61196314) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
PubChem CID61196314
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
SMILESCC(C)c1cccc(NC(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C15H22N2O3/c1-9(2)11-6-5-7-12(8-11)16-15(20)17-13(10(3)4)14(18)19/h5-10,13H,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyYSNPTNRGWLYROV-UHFFFAOYSA-N
XLogP3.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 104965833
(2S,3S)-3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 61194996
1-propan-2-yl-3-(3-propan-2-ylphenyl)urea
CID 47173712
2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917
(2S)-3-methyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61181842
3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 61196687
1-(1-cyclopropylethyl)-3-(3-propan-2-ylphenyl)urea
CID 47133190
4-methoxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 62480410
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 941784
1-[(3-propan-2-ylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61196688
2,6-difluoro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]benzamide
CID 43005455

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid (CID 61196314) is 3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid is CC(C)c1cccc(NC(=O)NC(C(=O)O)C(C)C)c1.
What is the InChIKey of 3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid?
The InChIKey is YSNPTNRGWLYROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-9(2)11-6-5-7-12(8-11)16-15(20)17-13(10(3)4)14(18)19/h5-10,13H,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid?
3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61196314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).