(2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid

C15H19NO4 — CID 104964479

IUPAC(2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
SMILESCCc1ccc(/C=C/C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1
InChIInChI=1S/C15H19NO4/c1-3-11-4-6-12(7-5-11)8-9-13(18)16-14(10(2)17)15(19)20/h4-10,14,17H,3H2,1-2H3,(H,16,18)(H,19,20)/b9-8+/t10-,14+/m1/s1
InChIKeyRSJFAFYUAWVGRE-ODEDPACMSA-N
MW277.32 g/mol
LogP1.21
Rot. Bonds6

About (2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid (PubChem CID 104964479) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
PubChem CID104964479
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
SMILESCCc1ccc(/C=C/C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1
InChIInChI=1S/C15H19NO4/c1-3-11-4-6-12(7-5-11)8-9-13(18)16-14(10(2)17)15(19)20/h4-10,14,17H,3H2,1-2H3,(H,16,18)(H,19,20)/b9-8+/t10-,14+/m1/s1
InChIKeyRSJFAFYUAWVGRE-ODEDPACMSA-N
XLogP1.21
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.21
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

(2S,3R)-3-hydroxy-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 104964358
(2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104965044
3-(4-ethylphenyl)-N-propan-2-ylprop-2-enamide
CID 76873451
(2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733129
N-(1,3-dihydroxypropan-2-yl)-3-(4-ethylphenyl)prop-2-enamide
CID 77064988
methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate
CID 113257899
5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 82845058
(2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 93302646
3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
CID 74556730
(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
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 115343495

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid (CID 104964479) is (2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid is CCc1ccc(/C=C/C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1.
What is the InChIKey of (2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is RSJFAFYUAWVGRE-ODEDPACMSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-11-4-6-12(7-5-11)8-9-13(18)16-14(10(2)17)15(19)20/h4-10,14,17H,3H2,1-2H3,(H,16,18)(H,19,20)/b9-8+/t10-,14+/m1/s1.
What are the key properties of (2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.21, 6 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-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104964479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).