(2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid

C15H20N2O4 — CID 69482345

IUPAC(2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H20N2O4/c16-10-2-1-3-13(15(20)21)17-14(19)9-6-11-4-7-12(18)8-5-11/h4-9,13,18H,1-3,10,16H2,(H,17,19)(H,20,21)/b9-6+/t13-/m0/s1
InChIKeyMLYIEMDMCVYQDU-PPGNKHEKSA-N
MW292.34 g/mol
LogP1.10
Rot. Bonds8

About (2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid (PubChem CID 69482345) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid
PubChem CID69482345
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name(2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H20N2O4/c16-10-2-1-3-13(15(20)21)17-14(19)9-6-11-4-7-12(18)8-5-11/h4-9,13,18H,1-3,10,16H2,(H,17,19)(H,20,21)/b9-6+/t13-/m0/s1
InChIKeyMLYIEMDMCVYQDU-PPGNKHEKSA-N
XLogP1.10
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 114004855
(2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid
CID 25051030
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142
(2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride
CID 67130502
(2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid
CID 22838750
(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 114005004
(2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 115343564
1-[(3S)-3-carboxy-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-2H-pyridine-3-carboxylic acid
CID 163128753
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid
CID 115343969
5-methoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 81077327
(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107563899
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid (CID 69482345) is (2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is MLYIEMDMCVYQDU-PPGNKHEKSA-N. The full InChI is InChI=1S/C15H20N2O4/c16-10-2-1-3-13(15(20)21)17-14(19)9-6-11-4-7-12(18)8-5-11/h4-9,13,18H,1-3,10,16H2,(H,17,19)(H,20,21)/b9-6+/t13-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.10, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 69482345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).