(2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid

C13H14FNO4 — CID 93302646

IUPAC(2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)/C=C/c1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H14FNO4/c1-8(16)12(13(18)19)15-11(17)6-5-9-3-2-4-10(14)7-9/h2-8,12,16H,1H3,(H,15,17)(H,18,19)/b6-5+/t8-,12+/m1/s1
InChIKeyNRUCELHRJCBHBX-XHPYJOSDSA-N
MW267.26 g/mol
LogP0.79
Rot. Bonds5

About (2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid (PubChem CID 93302646) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is (2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
PubChem CID93302646
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name(2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)/C=C/c1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H14FNO4/c1-8(16)12(13(18)19)15-11(17)6-5-9-3-2-4-10(14)7-9/h2-8,12,16H,1H3,(H,15,17)(H,18,19)/b6-5+/t8-,12+/m1/s1
InChIKeyNRUCELHRJCBHBX-XHPYJOSDSA-N
XLogP0.79
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 50.79
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

2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 115343495
(E)-3-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 9330259
(2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975626
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43387222
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630929
(2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104964479
(E)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 8782179
(2S,3R)-3-hydroxy-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 104964358
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011048
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037539

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid (CID 93302646) is (2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)/C=C/c1cccc(F)c1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is NRUCELHRJCBHBX-XHPYJOSDSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-8(16)12(13(18)19)15-11(17)6-5-9-3-2-4-10(14)7-9/h2-8,12,16H,1H3,(H,15,17)(H,18,19)/b6-5+/t8-,12+/m1/s1.
What are the key properties of (2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 267.26 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 93302646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).