[(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate

C14H16N2O6 — CID 10193179

IUPAC[(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate
SMILESCC(=O)OC[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)C(N)=O
InChIInChI=1S/C14H16N2O6/c1-8(17)22-7-10(14(15)21)16-13(20)5-3-9-2-4-11(18)12(19)6-9/h2-6,10,18-19H,7H2,1H3,(H2,15,21)(H,16,20)/b5-3+/t10-/m0/s1
InChIKeyUXSPGQWNKYFFCQ-GFAPAMAISA-N
MW308.29 g/mol
LogP-0.36
Rot. Bonds6

About [(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate

[(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate (PubChem CID 10193179) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is [(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate
PubChem CID10193179
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name[(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate
SMILESCC(=O)OC[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)C(N)=O
InChIInChI=1S/C14H16N2O6/c1-8(17)22-7-10(14(15)21)16-13(20)5-3-9-2-4-11(18)12(19)6-9/h2-6,10,18-19H,7H2,1H3,(H2,15,21)(H,16,20)/b5-3+/t10-/m0/s1
InChIKeyUXSPGQWNKYFFCQ-GFAPAMAISA-N
XLogP-0.36
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoate
CID 10287541
propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate
CID 72644303
methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
CID 50992692
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
[(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propyl] propanoate
CID 174474730
methyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 177249023
dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate
CID 56925975
(E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 15086373
methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate
CID 135546621
[(2R)-2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162851042
[2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 71439405
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate?
The IUPAC name of [(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate (CID 10193179) is [(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate.
What is the SMILES notation for [(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate?
The canonical SMILES for [(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate is CC(=O)OC[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)C(N)=O.
What is the InChIKey of [(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate?
The InChIKey is UXSPGQWNKYFFCQ-GFAPAMAISA-N. The full InChI is InChI=1S/C14H16N2O6/c1-8(17)22-7-10(14(15)21)16-13(20)5-3-9-2-4-11(18)12(19)6-9/h2-6,10,18-19H,7H2,1H3,(H2,15,21)(H,16,20)/b5-3+/t10-/m0/s1.
What are the key properties of [(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate?
[(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate has a molecular weight of 308.29 g/mol, XLogP of -0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate is sourced from PubChem (CID 10193179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).