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

C14H15Cl2NO3 — CID 80538396

IUPAC4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)/C=C/c1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C14H15Cl2NO3/c1-9(14(19)20)7-8-17-12(18)6-5-10-3-2-4-11(15)13(10)16/h2-6,9H,7-8H2,1H3,(H,17,18)(H,19,20)/b6-5+
InChIKeyYIQFUEWVJOOEER-AATRIKPKSA-N
MW316.18 g/mol
LogP3.23
Rot. Bonds6

About 4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid

4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid (PubChem CID 80538396) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is 4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
PubChem CID80538396
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)/C=C/c1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C14H15Cl2NO3/c1-9(14(19)20)7-8-17-12(18)6-5-10-3-2-4-11(15)13(10)16/h2-6,9H,7-8H2,1H3,(H,17,18)(H,19,20)/b6-5+
InChIKeyYIQFUEWVJOOEER-AATRIKPKSA-N
XLogP3.23
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 ≤ 53.23
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

(E)-3-(2,3-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 127030404
3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2905028
(2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid
CID 78972941
3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037719
(E)-3-(2,3-dichlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 127031291
(2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 118636425
(E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid
CID 112746556
4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
CID 80539131
5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
CID 104682529
3-(2,3-dichlorophenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 75616541
3-(2,3-dichlorophenyl)-N-(2-pyridin-2-ylethyl)prop-2-enamide
CID 74607566
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid?
The IUPAC name of 4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid (CID 80538396) is 4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid is CC(CCNC(=O)/C=C/c1cccc(Cl)c1Cl)C(=O)O.
What is the InChIKey of 4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid?
The InChIKey is YIQFUEWVJOOEER-AATRIKPKSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-9(14(19)20)7-8-17-12(18)6-5-10-3-2-4-11(15)13(10)16/h2-6,9H,7-8H2,1H3,(H,17,18)(H,19,20)/b6-5+.
What are the key properties of 4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid?
4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid has a molecular weight of 316.18 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 80538396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).