(2S)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]pent-4-enoic acid

C14H16ClNO3 — CID 25109990

IUPAC(2S)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]pent-4-enoic acid
SMILESC=CC[C@@H](CC(=O)NCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H16ClNO3/c1-2-3-11(14(18)19)8-13(17)16-9-10-4-6-12(15)7-5-10/h2,4-7,11H,1,3,8-9H2,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyKNJGUGWXHZWSRB-NSHDSACASA-N
MW281.74 g/mol
LogP2.62
Rot. Bonds7

About (2S)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]pent-4-enoic acid

(2S)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]pent-4-enoic acid (PubChem CID 25109990) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is (2S)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]pent-4-enoic acid
PubChem CID25109990
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name(2S)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]pent-4-enoic acid
SMILESC=CC[C@@H](CC(=O)NCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H16ClNO3/c1-2-3-11(14(18)19)8-13(17)16-9-10-4-6-12(15)7-5-10/h2,4-7,11H,1,3,8-9H2,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyKNJGUGWXHZWSRB-NSHDSACASA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]pent-4-enoic acid?
The IUPAC name of (2S)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]pent-4-enoic acid (CID 25109990) is (2S)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]pent-4-enoic acid is C=CC[C@@H](CC(=O)NCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]pent-4-enoic acid?
The InChIKey is KNJGUGWXHZWSRB-NSHDSACASA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-2-3-11(14(18)19)8-13(17)16-9-10-4-6-12(15)7-5-10/h2,4-7,11H,1,3,8-9H2,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]pent-4-enoic acid?
(2S)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]pent-4-enoic acid has a molecular weight of 281.74 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]pent-4-enoic acid is sourced from PubChem (CID 25109990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).