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

C15H15Cl2NO3 — CID 81368501

IUPAC3-cyclopropyl-3-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)/C=C/c1cc(Cl)cc(Cl)c1)C1CC1
InChIInChI=1S/C15H15Cl2NO3/c16-11-5-9(6-12(17)7-11)1-4-14(19)18-13(8-15(20)21)10-2-3-10/h1,4-7,10,13H,2-3,8H2,(H,18,19)(H,20,21)/b4-1+
InChIKeyZLPIEVZTOZENMP-DAFODLJHSA-N
MW328.20 g/mol
LogP3.38
Rot. Bonds6

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

3-cyclopropyl-3-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 81368501) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.20 g/mol. Its IUPAC name is 3-cyclopropyl-3-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID81368501
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.20 g/mol
Exact Mass327.04
IUPAC Name3-cyclopropyl-3-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)/C=C/c1cc(Cl)cc(Cl)c1)C1CC1
InChIInChI=1S/C15H15Cl2NO3/c16-11-5-9(6-12(17)7-11)1-4-14(19)18-13(8-15(20)21)10-2-3-10/h1,4-7,10,13H,2-3,8H2,(H,18,19)(H,20,21)/b4-1+
InChIKeyZLPIEVZTOZENMP-DAFODLJHSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
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

(2S)-3-cyclopropyl-2-[(3,5-dichlorobenzoyl)amino]propanoic acid
CID 112734796
(3S)-3-[3-(2-chlorophenyl)propanoylamino]-3-cyclopropylpropanoic acid
CID 97234187
(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid
CID 164531993
2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid
CID 175513472
2-[3-(4-Chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyclopropylpropanoic acid
CID 175513474
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoic acid
CID 43092253
6-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238448
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43238604
3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43240813
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]hexanoic acid
CID 43387133
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630704
(2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid
CID 61172411

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]propanoic acid (CID 81368501) is 3-cyclopropyl-3-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]propanoic acid is O=C(O)CC(NC(=O)/C=C/c1cc(Cl)cc(Cl)c1)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is ZLPIEVZTOZENMP-DAFODLJHSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c16-11-5-9(6-12(17)7-11)1-4-14(19)18-13(8-15(20)21)10-2-3-10/h1,4-7,10,13H,2-3,8H2,(H,18,19)(H,20,21)/b4-1+.
What are the key properties of 3-cyclopropyl-3-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]propanoic acid?
3-cyclopropyl-3-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 328.20 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 3-cyclopropyl-3-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 81368501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).