3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid

C14H19BrN2O3 — CID 82766400

IUPAC3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCc1ccc(Br)c(NC(=O)N(CCC(=O)O)C(C)C)c1
InChIInChI=1S/C14H19BrN2O3/c1-9(2)17(7-6-13(18)19)14(20)16-12-8-10(3)4-5-11(12)15/h4-5,8-9H,6-7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyBEDQBRSWNHAESS-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.47
Rot. Bonds5

About 3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid

3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 82766400) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
PubChem CID82766400
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCc1ccc(Br)c(NC(=O)N(CCC(=O)O)C(C)C)c1
InChIInChI=1S/C14H19BrN2O3/c1-9(2)17(7-6-13(18)19)14(20)16-12-8-10(3)4-5-11(12)15/h4-5,8-9H,6-7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyBEDQBRSWNHAESS-UHFFFAOYSA-N
XLogP3.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-methoxy-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61184429
3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61204869
3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61196495
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 107593224
4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 107627216
2-[(2-bromo-5-chlorophenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 81279694
3-(2-bromo-5-methylanilino)-3-oxopropanoic acid
CID 82758877
4-(2-bromo-5-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499045
(2R)-2-amino-N-(2-bromo-5-methylphenyl)propanamide
CID 82757390
2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid
CID 107439128
2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid
CID 82747545
4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61182804

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid (CID 82766400) is 3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid is Cc1ccc(Br)c(NC(=O)N(CCC(=O)O)C(C)C)c1.
What is the InChIKey of 3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is BEDQBRSWNHAESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9(2)17(7-6-13(18)19)14(20)16-12-8-10(3)4-5-11(12)15/h4-5,8-9H,6-7H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid?
3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 82766400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).