(E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate

C19H20ClNO4 — CID 139253150

IUPAC(E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate
SMILESCOC(=O)[C@@H](N)Cc1ccccc1.O=C(O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C10H13NO2.C9H7ClO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;10-8-4-1-7(2-5-8)3-6-9(11)12/h2-6,9H,7,11H2,1H3;1-6H,(H,11,12)/b;6-3+/t9-;/m0./s1
InChIKeyVSIQEICPNGZPGX-DZDOVTDBSA-N
MW361.83 g/mol
LogP3.17
Rot. Bonds5

About (E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate

(E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 139253150) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate
PubChem CID139253150
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name(E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate
SMILESCOC(=O)[C@@H](N)Cc1ccccc1.O=C(O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C10H13NO2.C9H7ClO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;10-8-4-1-7(2-5-8)3-6-9(11)12/h2-6,9H,7,11H2,1H3;1-6H,(H,11,12)/b;6-3+/t9-;/m0./s1
InChIKeyVSIQEICPNGZPGX-DZDOVTDBSA-N
XLogP3.17
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
(E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide
CID 882618
methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate
CID 170568291
3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate
CID 57073283
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of (E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate (CID 139253150) is (E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for (E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for (E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate is COC(=O)[C@@H](N)Cc1ccccc1.O=C(O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is VSIQEICPNGZPGX-DZDOVTDBSA-N. The full InChI is InChI=1S/C10H13NO2.C9H7ClO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;10-8-4-1-7(2-5-8)3-6-9(11)12/h2-6,9H,7,11H2,1H3;1-6H,(H,11,12)/b;6-3+/t9-;/m0./s1.
What are the key properties of (E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate?
(E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 361.83 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)prop-2-enoic acid;methyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 139253150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).