(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate

C16H22BrNO4 — CID 139253157

IUPAC(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate
SMILESCOC(=O)[C@@H](N)CC(C)C.O=C(O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C9H7BrO2.C7H15NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12;1-5(2)4-6(8)7(9)10-3/h1-6H,(H,11,12);5-6H,4,8H2,1-3H3/b6-3+;/t;6-/m.0/s1
InChIKeyQHJJUZPPYVQMQR-AWPADFKMSA-N
MW372.26 g/mol
LogP3.08
Rot. Bonds5

About (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate

(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate (PubChem CID 139253157) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate
PubChem CID139253157
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Name(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate
SMILESCOC(=O)[C@@H](N)CC(C)C.O=C(O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C9H7BrO2.C7H15NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12;1-5(2)4-6(8)7(9)10-3/h1-6H,(H,11,12);5-6H,4,8H2,1-3H3/b6-3+;/t;6-/m.0/s1
InChIKeyQHJJUZPPYVQMQR-AWPADFKMSA-N
XLogP3.08
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid
CID 104903835
(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate
CID 164965179
(E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate
CID 139253150
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
(E)-3-[3-[(2-amino-4-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339756
[(E)-3-(4-bromophenyl)prop-2-enyl] methyl carbonate
CID 23630652
methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate
CID 54051865
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
methyl 2-amino-4-methylpentanoate;phosphoric acid
CID 175229624
ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate
CID 54174182
3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953453
methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 43422745

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate?
The IUPAC name of (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate (CID 139253157) is (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate is COC(=O)[C@@H](N)CC(C)C.O=C(O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate?
The InChIKey is QHJJUZPPYVQMQR-AWPADFKMSA-N. The full InChI is InChI=1S/C9H7BrO2.C7H15NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12;1-5(2)4-6(8)7(9)10-3/h1-6H,(H,11,12);5-6H,4,8H2,1-3H3/b6-3+;/t;6-/m.0/s1.
What are the key properties of (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate?
(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 372.26 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 139253157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).