(2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid

C13H13ClFNO4 — CID 107834916

IUPAC(2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
SMILESO=C(/C=C/c1c(F)cccc1Cl)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H13ClFNO4/c14-9-2-1-3-10(15)8(9)4-5-12(18)16-7-6-11(17)13(19)20/h1-5,11,17H,6-7H2,(H,16,18)(H,19,20)/b5-4+/t11-/m0/s1
InChIKeyXTKORZKDTONMRU-ZWNMCFTASA-N
MW301.70 g/mol
LogP1.44
Rot. Bonds6

About (2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid

(2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid (PubChem CID 107834916) has the molecular formula C13H13ClFNO4 and a molecular weight of 301.70 g/mol. Its IUPAC name is (2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
PubChem CID107834916
Molecular FormulaC13H13ClFNO4
Molecular Weight301.70 g/mol
Exact Mass301.05
IUPAC Name(2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
SMILESO=C(/C=C/c1c(F)cccc1Cl)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H13ClFNO4/c14-9-2-1-3-10(15)8(9)4-5-12(18)16-7-6-11(17)13(19)20/h1-5,11,17H,6-7H2,(H,16,18)(H,19,20)/b5-4+/t11-/m0/s1
InChIKeyXTKORZKDTONMRU-ZWNMCFTASA-N
XLogP1.44
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 6166283
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761
(E)-3-(2-chloro-6-fluorophenyl)-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 83059477
(E)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418406
(E)-3-(2-chloro-6-fluorophenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919047
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
CID 103769871
(E)-3-(2-chloro-6-fluorophenyl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 898247
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129
(2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 107833894
2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 43354105
3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 77044373
3-(2-chloro-6-fluorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 2932986

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid (CID 107834916) is (2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid is O=C(/C=C/c1c(F)cccc1Cl)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is XTKORZKDTONMRU-ZWNMCFTASA-N. The full InChI is InChI=1S/C13H13ClFNO4/c14-9-2-1-3-10(15)8(9)4-5-12(18)16-7-6-11(17)13(19)20/h1-5,11,17H,6-7H2,(H,16,18)(H,19,20)/b5-4+/t11-/m0/s1.
What are the key properties of (2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid?
(2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid has a molecular weight of 301.70 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107834916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).