3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid

C15H22N2O3 — CID 60828619

IUPAC3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)N(CCC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-11-5-7-12(8-6-11)16-14(20)17(15(2,3)4)10-9-13(18)19/h5-8H,9-10H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyNKKGCGZWFXEMRQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.10
Rot. Bonds4

About 3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid

3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid (PubChem CID 60828619) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid
PubChem CID60828619
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)N(CCC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-11-5-7-12(8-6-11)16-14(20)17(15(2,3)4)10-9-13(18)19/h5-8H,9-10H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyNKKGCGZWFXEMRQ-UHFFFAOYSA-N
XLogP3.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid
CID 60828115
3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 61200310
3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid
CID 107627589
3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid
CID 65435226
3-[tert-butyl-[(3-fluorophenyl)carbamoyl]amino]propanoic acid
CID 61030209
3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid
CID 61209703
2-[acetyl(tert-butyl)amino]-N-(4-methylphenyl)acetamide
CID 113166147
3-[tert-butyl-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]amino]propanoic acid
CID 114388497
3-[tert-butyl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]propanoic acid
CID 107529783
3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid
CID 107628042
3-(4-bromophenyl)-1-tert-butyl-1-ethylurea
CID 108869301
3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid
CID 106860500

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid (CID 60828619) is 3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid is Cc1ccc(NC(=O)N(CCC(=O)O)C(C)(C)C)cc1.
What is the InChIKey of 3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid?
The InChIKey is NKKGCGZWFXEMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-5-7-12(8-6-11)16-14(20)17(15(2,3)4)10-9-13(18)19/h5-8H,9-10H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid?
3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 60828619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).