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

C14H19ClN2O3 — CID 60828115

IUPAC3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O3/c1-14(2,3)17(9-8-12(18)19)13(20)16-11-6-4-10(15)5-7-11/h4-7H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyLRVSPLDRQYVXLW-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.45
Rot. Bonds4

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

3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid (PubChem CID 60828115) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid
PubChem CID60828115
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O3/c1-14(2,3)17(9-8-12(18)19)13(20)16-11-6-4-10(15)5-7-11/h4-7H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyLRVSPLDRQYVXLW-UHFFFAOYSA-N
XLogP3.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid
CID 60828619
3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid
CID 65435226
3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid
CID 107628042
3-[tert-butyl-[(3-fluorophenyl)carbamoyl]amino]propanoic acid
CID 61030209
3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid
CID 107627589
4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 60827606
3-[tert-butyl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]propanoic acid
CID 107529783
3-[tert-butyl-(5-chloro-2-methylbenzoyl)amino]propanoic acid
CID 82880950
3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 61200310
3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid
CID 61209703
3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840352
3-(4-bromophenyl)-1-tert-butyl-1-ethylurea
CID 108869301

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid (CID 60828115) is 3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid?
The InChIKey is LRVSPLDRQYVXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-14(2,3)17(9-8-12(18)19)13(20)16-11-6-4-10(15)5-7-11/h4-7H,8-9H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid?
3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.45, 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-chlorophenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 60828115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).