3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid

C15H20ClNO3 — CID 106860500

IUPAC3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid
SMILESCc1ccc(C(=O)N(CCC(=O)O)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C15H20ClNO3/c1-10-5-6-11(12(16)9-10)14(20)17(15(2,3)4)8-7-13(18)19/h5-6,9H,7-8H2,1-4H3,(H,18,19)
InChIKeyDPKXNPAUACBNLG-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.36
Rot. Bonds4

About 3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid

3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid (PubChem CID 106860500) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid
PubChem CID106860500
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid
SMILESCc1ccc(C(=O)N(CCC(=O)O)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C15H20ClNO3/c1-10-5-6-11(12(16)9-10)14(20)17(15(2,3)4)8-7-13(18)19/h5-6,9H,7-8H2,1-4H3,(H,18,19)
InChIKeyDPKXNPAUACBNLG-UHFFFAOYSA-N
XLogP3.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[tert-butyl-(5-chloro-2-methylbenzoyl)amino]propanoic acid
CID 82880950
3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid
CID 107627589
3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 60826969
3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid
CID 60825742
3-[tert-butyl-(2-hydroxybenzoyl)amino]propanoic acid
CID 54926194
3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid
CID 60826033
3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 60825144
2-[(2-chloro-4-methylbenzoyl)-ethylamino]acetic acid
CID 106860509
7-[(2-chloro-4-methylbenzoyl)amino]heptanoic acid
CID 106860475
3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid
CID 107937782
2-[(2-chloro-4-methylbenzoyl)-(cyclopropylmethyl)amino]acetic acid
CID 106860492
3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid
CID 60828619

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid (CID 106860500) is 3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid is Cc1ccc(C(=O)N(CCC(=O)O)C(C)(C)C)c(Cl)c1.
What is the InChIKey of 3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid?
The InChIKey is DPKXNPAUACBNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10-5-6-11(12(16)9-10)14(20)17(15(2,3)4)8-7-13(18)19/h5-6,9H,7-8H2,1-4H3,(H,18,19).
What are the key properties of 3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid?
3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid has a molecular weight of 297.78 g/mol, XLogP of 3.36, 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-chloro-4-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 106860500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).