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

C14H19BrN2O3 — CID 61204869

IUPAC3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCc1ccc(Br)cc1NC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C14H19BrN2O3/c1-9(2)17(7-6-13(18)19)14(20)16-12-8-11(15)5-4-10(12)3/h4-5,8-9H,6-7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeySJZPRLPYDMBRCJ-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.47
Rot. Bonds5

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

3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 61204869) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
PubChem CID61204869
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCc1ccc(Br)cc1NC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C14H19BrN2O3/c1-9(2)17(7-6-13(18)19)14(20)16-12-8-11(15)5-4-10(12)3/h4-5,8-9H,6-7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeySJZPRLPYDMBRCJ-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

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Related Compounds

3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid
CID 61205971
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 107593224
3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 82766400
4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61182804
3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61196495
2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid
CID 61205603
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578954
4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 82939588
4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 107627216
3-[(2-methoxy-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61184429
4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61200589

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid (CID 61204869) is 3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid is Cc1ccc(Br)cc1NC(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is SJZPRLPYDMBRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9(2)17(7-6-13(18)19)14(20)16-12-8-11(15)5-4-10(12)3/h4-5,8-9H,6-7H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid?
3-[(5-bromo-2-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-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 61204869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).