4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid

C14H16BrNO3 — CID 43239299

IUPAC4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCc1ccc(/C=C/C(=O)NCCCC(=O)O)c(Br)c1
InChIInChI=1S/C14H16BrNO3/c1-10-4-5-11(12(15)9-10)6-7-13(17)16-8-2-3-14(18)19/h4-7,9H,2-3,8H2,1H3,(H,16,17)(H,18,19)/b7-6+
InChIKeyHXQXSBNBDOQIBJ-VOTSOKGWSA-N
MW326.19 g/mol
LogP2.75
Rot. Bonds6

About 4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid

4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43239299) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID43239299
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCc1ccc(/C=C/C(=O)NCCCC(=O)O)c(Br)c1
InChIInChI=1S/C14H16BrNO3/c1-10-4-5-11(12(15)9-10)6-7-13(17)16-8-2-3-14(18)19/h4-7,9H,2-3,8H2,1H3,(H,16,17)(H,18,19)/b7-6+
InChIKeyHXQXSBNBDOQIBJ-VOTSOKGWSA-N
XLogP2.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77111000
3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058340
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092009
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
ethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate
CID 60703386
(E)-3-(2,4-dimethylphenyl)-N-(4-hydroxybutyl)prop-2-enamide
CID 106842991
3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide
CID 106164334
(E)-3-(2-bromo-4-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115668397
(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 54991128
(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750973
3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide
CID 78957059
3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide
CID 77024335

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid (CID 43239299) is 4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid is Cc1ccc(/C=C/C(=O)NCCCC(=O)O)c(Br)c1.
What is the InChIKey of 4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is HXQXSBNBDOQIBJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-10-4-5-11(12(15)9-10)6-7-13(17)16-8-2-3-14(18)19/h4-7,9H,2-3,8H2,1H3,(H,16,17)(H,18,19)/b7-6+.
What are the key properties of 4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid?
4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 326.19 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43239299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).