(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid

C15H15ClFNO3 — CID 164531993

IUPAC(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1F)N[C@@H](CC1CC1)C(=O)O
InChIInChI=1S/C15H15ClFNO3/c16-11-5-3-10(12(17)8-11)4-6-14(19)18-13(15(20)21)7-9-1-2-9/h3-6,8-9,13H,1-2,7H2,(H,18,19)(H,20,21)/b6-4+/t13-/m0/s1
InChIKeyZGHZMXYXJFWSAK-BPJJOFIESA-N
MW311.74 g/mol
LogP2.86
Rot. Bonds6

About (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid

(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid (PubChem CID 164531993) has the molecular formula C15H15ClFNO3 and a molecular weight of 311.74 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid
PubChem CID164531993
Molecular FormulaC15H15ClFNO3
Molecular Weight311.74 g/mol
Exact Mass311.07
IUPAC Name(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1F)N[C@@H](CC1CC1)C(=O)O
InChIInChI=1S/C15H15ClFNO3/c16-11-5-3-10(12(17)8-11)4-6-14(19)18-13(15(20)21)7-9-1-2-9/h3-6,8-9,13H,1-2,7H2,(H,18,19)(H,20,21)/b6-4+/t13-/m0/s1
InChIKeyZGHZMXYXJFWSAK-BPJJOFIESA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid (CID 164531993) is (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid is O=C(/C=C/c1ccc(Cl)cc1F)N[C@@H](CC1CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid?
The InChIKey is ZGHZMXYXJFWSAK-BPJJOFIESA-N. The full InChI is InChI=1S/C15H15ClFNO3/c16-11-5-3-10(12(17)8-11)4-6-14(19)18-13(15(20)21)7-9-1-2-9/h3-6,8-9,13H,1-2,7H2,(H,18,19)(H,20,21)/b6-4+/t13-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid?
(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid has a molecular weight of 311.74 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 164531993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).