4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid

C15H21BrN2O3 — CID 107627216

IUPAC4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
SMILESCc1c(Br)cccc1NC(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C15H21BrN2O3/c1-10(2)18(9-5-8-14(19)20)15(21)17-13-7-4-6-12(16)11(13)3/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyLMFBIYOHRKUNOX-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.86
Rot. Bonds6

About 4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid

4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid (PubChem CID 107627216) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
PubChem CID107627216
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
SMILESCc1c(Br)cccc1NC(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C15H21BrN2O3/c1-10(2)18(9-5-8-14(19)20)15(21)17-13-7-4-6-12(16)11(13)3/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyLMFBIYOHRKUNOX-UHFFFAOYSA-N
XLogP3.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61200589
2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 107627218
5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid
CID 107627437
4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61182804
3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 82766400
2-[(3-bromo-2-methylphenyl)carbamoyl-methylamino]acetic acid
CID 107627390
4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61191254
3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61204869
4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 60827606
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
1-benzyl-3-(2-bromophenyl)-1-propan-2-ylurea
CID 108868724

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid (CID 107627216) is 4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid is Cc1c(Br)cccc1NC(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid?
The InChIKey is LMFBIYOHRKUNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-10(2)18(9-5-8-14(19)20)15(21)17-13-7-4-6-12(16)11(13)3/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid?
4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid has a molecular weight of 357.25 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 107627216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).