3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid

C15H21ClN2O3 — CID 107627589

IUPAC3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid
SMILESCc1ccc(Cl)c(NC(=O)N(CCC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C15H21ClN2O3/c1-10-5-6-11(16)12(9-10)17-14(21)18(15(2,3)4)8-7-13(19)20/h5-6,9H,7-8H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyIVMARUKHGOXAAZ-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.76
Rot. Bonds4

About 3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid

3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid (PubChem CID 107627589) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid
PubChem CID107627589
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid
SMILESCc1ccc(Cl)c(NC(=O)N(CCC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C15H21ClN2O3/c1-10-5-6-11(16)12(9-10)17-14(21)18(15(2,3)4)8-7-13(19)20/h5-6,9H,7-8H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyIVMARUKHGOXAAZ-UHFFFAOYSA-N
XLogP3.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[tert-butyl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]propanoic acid
CID 107529783
3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 61200310
3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid
CID 60828619
3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid
CID 106860500
3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid
CID 107628042
3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid
CID 60828115
2-(2-chloro-5-methylanilino)acetic acid
CID 103691548
6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid
CID 107627782
3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 61200119
2-bromo-N-(2-chloro-5-methylphenyl)acetamide
CID 82111012
3-[tert-butyl-(5-chloro-2-methylbenzoyl)amino]propanoic acid
CID 82880950
tert-butyl 4-(2-chloro-5-methylanilino)-4-oxobutanoate
CID 106812284

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid (CID 107627589) is 3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid is Cc1ccc(Cl)c(NC(=O)N(CCC(=O)O)C(C)(C)C)c1.
What is the InChIKey of 3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid?
The InChIKey is IVMARUKHGOXAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-10-5-6-11(16)12(9-10)17-14(21)18(15(2,3)4)8-7-13(19)20/h5-6,9H,7-8H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid?
3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid has a molecular weight of 312.80 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 107627589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).