4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid

C14H16BrNO4 — CID 103153217

IUPAC4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)/C=C/c1cccc(Br)c1)CC(=O)O
InChIInChI=1S/C14H16BrNO4/c1-20-12(8-14(18)19)9-16-13(17)6-5-10-3-2-4-11(15)7-10/h2-7,12H,8-9H2,1H3,(H,16,17)(H,18,19)/b6-5+
InChIKeyBALTTWGWTJFLEZ-AATRIKPKSA-N
MW342.19 g/mol
LogP2.07
Rot. Bonds7

About 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid

4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid (PubChem CID 103153217) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid
PubChem CID103153217
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)/C=C/c1cccc(Br)c1)CC(=O)O
InChIInChI=1S/C14H16BrNO4/c1-20-12(8-14(18)19)9-16-13(17)6-5-10-3-2-4-11(15)7-10/h2-7,12H,8-9H2,1H3,(H,16,17)(H,18,19)/b6-5+
InChIKeyBALTTWGWTJFLEZ-AATRIKPKSA-N
XLogP2.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide
CID 83058983
3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113748
3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 103153296
5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 82854622
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 114006206
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 115344698
3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 81066136
5-(3-bromophenyl)-3-oxopent-4-enoic acid
CID 56997242
(E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide
CID 115636560
(E)-N-benzhydryl-3-(3-bromophenyl)prop-2-enamide
CID 7930993

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid (CID 103153217) is 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid is COC(CNC(=O)/C=C/c1cccc(Br)c1)CC(=O)O.
What is the InChIKey of 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid?
The InChIKey is BALTTWGWTJFLEZ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-20-12(8-14(18)19)9-16-13(17)6-5-10-3-2-4-11(15)7-10/h2-7,12H,8-9H2,1H3,(H,16,17)(H,18,19)/b6-5+.
What are the key properties of 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid?
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid has a molecular weight of 342.19 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid is sourced from PubChem (CID 103153217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).