3-[2-carboxypropyl(cyclopropanecarbonyl)amino]-4-methylbenzoic acid

C16H19NO5 — CID 82321299

IUPAC3-[2-carboxypropyl(cyclopropanecarbonyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N(CC(C)C(=O)O)C(=O)C1CC1
InChIInChI=1S/C16H19NO5/c1-9-3-4-12(16(21)22)7-13(9)17(8-10(2)15(19)20)14(18)11-5-6-11/h3-4,7,10-11H,5-6,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyDKTGKPYHZMNRMN-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.16
Rot. Bonds6

About 3-[2-carboxypropyl(cyclopropanecarbonyl)amino]-4-methylbenzoic acid

3-[2-carboxypropyl(cyclopropanecarbonyl)amino]-4-methylbenzoic acid (PubChem CID 82321299) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[2-carboxypropyl(cyclopropanecarbonyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-carboxypropyl(cyclopropanecarbonyl)amino]-4-methylbenzoic acid
PubChem CID82321299
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name3-[2-carboxypropyl(cyclopropanecarbonyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N(CC(C)C(=O)O)C(=O)C1CC1
InChIInChI=1S/C16H19NO5/c1-9-3-4-12(16(21)22)7-13(9)17(8-10(2)15(19)20)14(18)11-5-6-11/h3-4,7,10-11H,5-6,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyDKTGKPYHZMNRMN-UHFFFAOYSA-N
XLogP2.16
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid
CID 82321286
3-[(2-chloro-3-pyridinyl)-(cyclopropanecarbonyl)amino]-2-methylpropanoic acid
CID 82321311
3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid
CID 82325036
3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid
CID 82320541
(2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 124691127
3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid
CID 82321467
3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317845
3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid
CID 82321121
3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid
CID 82321395
3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine
CID 3053406
3-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 91660011
3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321017

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxypropyl(cyclopropanecarbonyl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[2-carboxypropyl(cyclopropanecarbonyl)amino]-4-methylbenzoic acid (CID 82321299) is 3-[2-carboxypropyl(cyclopropanecarbonyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-carboxypropyl(cyclopropanecarbonyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-carboxypropyl(cyclopropanecarbonyl)amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N(CC(C)C(=O)O)C(=O)C1CC1.
What is the InChIKey of 3-[2-carboxypropyl(cyclopropanecarbonyl)amino]-4-methylbenzoic acid?
The InChIKey is DKTGKPYHZMNRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-9-3-4-12(16(21)22)7-13(9)17(8-10(2)15(19)20)14(18)11-5-6-11/h3-4,7,10-11H,5-6,8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-[2-carboxypropyl(cyclopropanecarbonyl)amino]-4-methylbenzoic acid?
3-[2-carboxypropyl(cyclopropanecarbonyl)amino]-4-methylbenzoic acid has a molecular weight of 305.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxypropyl(cyclopropanecarbonyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 82321299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).