3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid

C16H23NO3 — CID 60826033

IUPAC3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid
SMILESCc1cccc(C(=O)N(CCC(=O)O)C(C)(C)C)c1C
InChIInChI=1S/C16H23NO3/c1-11-7-6-8-13(12(11)2)15(20)17(16(3,4)5)10-9-14(18)19/h6-8H,9-10H2,1-5H3,(H,18,19)
InChIKeyYFWZCTDMJUBAKP-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.02
Rot. Bonds4

About 3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid

3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid (PubChem CID 60826033) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid
PubChem CID60826033
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid
SMILESCc1cccc(C(=O)N(CCC(=O)O)C(C)(C)C)c1C
InChIInChI=1S/C16H23NO3/c1-11-7-6-8-13(12(11)2)15(20)17(16(3,4)5)10-9-14(18)19/h6-8H,9-10H2,1-5H3,(H,18,19)
InChIKeyYFWZCTDMJUBAKP-UHFFFAOYSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[tert-butyl-(2-hydroxybenzoyl)amino]propanoic acid
CID 54926194
3-[cyclopropyl-(2,3-dimethylbenzoyl)amino]propanoic acid
CID 60844855
3-[tert-butyl-(5-chloro-2-methylbenzoyl)amino]propanoic acid
CID 82880950
3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid
CID 60826642
3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 60825144
3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid
CID 106860500
2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid
CID 107981503
3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid
CID 60825742
3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid
CID 81470318
N,N-bis(2-hydroxyethyl)-2,3-dimethylbenzamide
CID 60653153
3-[tert-butyl-[2-(2-methylphenoxy)acetyl]amino]propanoic acid
CID 60826805
3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324586

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid (CID 60826033) is 3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid is Cc1cccc(C(=O)N(CCC(=O)O)C(C)(C)C)c1C.
What is the InChIKey of 3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid?
The InChIKey is YFWZCTDMJUBAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-7-6-8-13(12(11)2)15(20)17(16(3,4)5)10-9-14(18)19/h6-8H,9-10H2,1-5H3,(H,18,19).
What are the key properties of 3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid?
3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 60826033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).