2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid

C15H21NO3 — CID 115185890

IUPAC2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)N(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H21NO3/c1-5-13(15(18)19)14(17)16(4)12-8-6-11(7-9-12)10(2)3/h6-10,13H,5H2,1-4H3,(H,18,19)
InChIKeySVULTDUPDNIFEA-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.88
Rot. Bonds5

About 2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid

2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid (PubChem CID 115185890) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid.

Molecular Properties

Compound Name2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid
PubChem CID115185890
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)N(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H21NO3/c1-5-13(15(18)19)14(17)16(4)12-8-6-11(7-9-12)10(2)3/h6-10,13H,5H2,1-4H3,(H,18,19)
InChIKeySVULTDUPDNIFEA-UHFFFAOYSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid
CID 115185896
2-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 133150282
N-methyl-N-(4-propan-2-ylphenyl)carbamoyl chloride
CID 115194451
N-methyl-N-(4-propan-2-ylphenyl)-2-sulfanylacetamide
CID 115166992
N-methyl-2-oxo-N-(4-propan-2-ylphenyl)propanamide
CID 115175423
N-(4-aminophenyl)-N,2-dimethylbutanamide
CID 43114423
methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate
CID 115187857
2-(ethylamino)-N-methyl-N-(4-propan-2-ylphenyl)acetamide
CID 115157740
2-(N-methyl-4-propan-2-ylanilino)acetic acid
CID 82113002
2-(4-aminophenyl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide;hydrochloride
CID 119807717
3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318873
4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid
CID 139957756

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid?
The IUPAC name of 2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid (CID 115185890) is 2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid.
What is the SMILES notation for 2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid?
The canonical SMILES for 2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid is CCC(C(=O)O)C(=O)N(C)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid?
The InChIKey is SVULTDUPDNIFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-13(15(18)19)14(17)16(4)12-8-6-11(7-9-12)10(2)3/h6-10,13H,5H2,1-4H3,(H,18,19).
What are the key properties of 2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid?
2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid is sourced from PubChem (CID 115185890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).