4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid

C14H19BrN2O3 — CID 122006510

IUPAC4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid
SMILESCC(Cc1ccccc1Br)NC(=O)NCCCC(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-10(9-11-5-2-3-6-12(11)15)17-14(20)16-8-4-7-13(18)19/h2-3,5-6,10H,4,7-9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyMAWLLSXXNDYVDF-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.54
Rot. Bonds7

About 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid

4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid (PubChem CID 122006510) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid
PubChem CID122006510
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid
SMILESCC(Cc1ccccc1Br)NC(=O)NCCCC(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-10(9-11-5-2-3-6-12(11)15)17-14(20)16-8-4-7-13(18)19/h2-3,5-6,10H,4,7-9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyMAWLLSXXNDYVDF-UHFFFAOYSA-N
XLogP2.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(2R)-1-(2-bromophenyl)propan-2-yl]carbamoylamino]ethyl]acetamide
CID 97087836
4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid
CID 122009480
4-[1-(5-bromo-2-fluorophenyl)propan-2-ylcarbamoylamino]butanoic acid
CID 122007860
4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid
CID 122022223
4-[3-(2-bromophenyl)propanoylamino]butanoic acid
CID 75428748
1-[(2R)-1-(2-bromophenyl)propan-2-yl]-3-[(2R)-2-hydroxy-3-methoxypropyl]urea
CID 97087832
4-[(2-bromophenyl)methylamino]butanoic acid
CID 43473326
7-[1-(furan-2-yl)propan-2-ylcarbamoylamino]heptanoic acid
CID 61471041
4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid
CID 122022193
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006512
4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
CID 122015571

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid (CID 122006510) is 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid is CC(Cc1ccccc1Br)NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid?
The InChIKey is MAWLLSXXNDYVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-10(9-11-5-2-3-6-12(11)15)17-14(20)16-8-4-7-13(18)19/h2-3,5-6,10H,4,7-9H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid?
4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid has a molecular weight of 343.22 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122006510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).