4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid

C16H21NO3 — CID 119182940

IUPAC4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid
SMILESCC(C)N(C(=O)CCc1ccc(C(=O)O)cc1)C1CC1
InChIInChI=1S/C16H21NO3/c1-11(2)17(14-8-9-14)15(18)10-5-12-3-6-13(7-4-12)16(19)20/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,19,20)
InChIKeyDXGSZINDISMFEL-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.72
Rot. Bonds6

About 4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid

4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid (PubChem CID 119182940) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid
PubChem CID119182940
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid
SMILESCC(C)N(C(=O)CCc1ccc(C(=O)O)cc1)C1CC1
InChIInChI=1S/C16H21NO3/c1-11(2)17(14-8-9-14)15(18)10-5-12-3-6-13(7-4-12)16(19)20/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,19,20)
InChIKeyDXGSZINDISMFEL-UHFFFAOYSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid
CID 122067383
2-[3-(4-chlorophenyl)propanoyl-cyclopropylamino]propanoic acid
CID 119202570
4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid
CID 119179256
2-[cyclopropyl-[3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
CID 119203206
4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119181808
4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119183051
4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid
CID 82071551
4-(4-methyl-3-oxopentyl)benzoic acid
CID 157191269
4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid
CID 119187314
2-[cyclopropyl-[5-(4-methylphenyl)pentanoyl]amino]propanoic acid
CID 119202829
N-cyclopropyl-N-(2-methylpropyl)-3-phenylpropanamide
CID 78850523
4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid
CID 124686880

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid (CID 119182940) is 4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid is CC(C)N(C(=O)CCc1ccc(C(=O)O)cc1)C1CC1.
What is the InChIKey of 4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid?
The InChIKey is DXGSZINDISMFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(2)17(14-8-9-14)15(18)10-5-12-3-6-13(7-4-12)16(19)20/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,19,20).
What are the key properties of 4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid?
4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119182940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).