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

C14H15Cl2NO3 — CID 43354096

IUPAC2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C=C/c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C14H15Cl2NO3/c1-8(2)13(14(19)20)17-12(18)4-3-9-5-10(15)7-11(16)6-9/h3-8,13H,1-2H3,(H,17,18)(H,19,20)/b4-3+
InChIKeyFMWPTEIUNHQHOK-ONEGZZNKSA-N
MW316.18 g/mol
LogP3.23
Rot. Bonds5

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

2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 43354096) 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]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID43354096
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C=C/c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C14H15Cl2NO3/c1-8(2)13(14(19)20)17-12(18)4-3-9-5-10(15)7-11(16)6-9/h3-8,13H,1-2H3,(H,17,18)(H,19,20)/b4-3+
InChIKeyFMWPTEIUNHQHOK-ONEGZZNKSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.23
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-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011048
(2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid
CID 78972903
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 92922474
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630849
(2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 92925443
(2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid
CID 79009478
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 4875063
2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 16773523
(E)-3-(3,5-dichlorophenyl)-N-[(2R)-1-hydroxybutan-2-yl]prop-2-enamide
CID 113351938
(2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid
CID 61172411

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid (CID 43354096) is 2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid is CC(C)C(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]-3-methylbutanoic acid?
The InChIKey is FMWPTEIUNHQHOK-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-8(2)13(14(19)20)17-12(18)4-3-9-5-10(15)7-11(16)6-9/h3-8,13H,1-2H3,(H,17,18)(H,19,20)/b4-3+.
What are the key properties of 2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 316.18 g/mol, XLogP of 3.23, 5 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]-3-methylbutanoic acid is sourced from PubChem (CID 43354096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).