2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid

C14H15Cl2NO3 — CID 43630849

IUPAC2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)/C=C/c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C14H15Cl2NO3/c1-2-3-12(14(19)20)17-13(18)5-4-9-6-10(15)8-11(16)7-9/h4-8,12H,2-3H2,1H3,(H,17,18)(H,19,20)/b5-4+
InChIKeyDQSHOYORAJIAMD-SNAWJCMRSA-N
MW316.18 g/mol
LogP3.38
Rot. Bonds6

About 2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid

2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 43630849) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is 2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid
PubChem CID43630849
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)/C=C/c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C14H15Cl2NO3/c1-2-3-12(14(19)20)17-13(18)5-4-9-6-10(15)8-11(16)7-9/h4-8,12H,2-3H2,1H3,(H,17,18)(H,19,20)/b5-4+
InChIKeyDQSHOYORAJIAMD-SNAWJCMRSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562743
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562981
(2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid
CID 78972903
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630929
(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107563899
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 43354096
(E)-3-(3,5-dichlorophenyl)-N-[(2R)-1-hydroxybutan-2-yl]prop-2-enamide
CID 113351938
(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562763
(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 114005004
2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944120

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of 2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid (CID 43630849) is 2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid is CCCC(NC(=O)/C=C/c1cc(Cl)cc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is DQSHOYORAJIAMD-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-2-3-12(14(19)20)17-13(18)5-4-9-6-10(15)8-11(16)7-9/h4-8,12H,2-3H2,1H3,(H,17,18)(H,19,20)/b5-4+.
What are the key properties of 2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid?
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid has a molecular weight of 316.18 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 43630849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).