(Z)-5-[4-[amino(carboxy)methyl]phenoxy]-2-hydroxypent-2-enoic acid

C13H15NO6 — CID 66513140

IUPAC(Z)-5-[4-[amino(carboxy)methyl]phenoxy]-2-hydroxypent-2-enoic acid
SMILESNC(C(=O)O)c1ccc(OCC/C=C(\O)C(=O)O)cc1
InChIInChI=1S/C13H15NO6/c14-11(13(18)19)8-3-5-9(6-4-8)20-7-1-2-10(15)12(16)17/h2-6,11,15H,1,7,14H2,(H,16,17)(H,18,19)/b10-2-
InChIKeyQZKLSJWVZKWQDS-SGAXSIHGSA-N
MW281.26 g/mol
LogP1.07
Rot. Bonds7

About (Z)-5-[4-[amino(carboxy)methyl]phenoxy]-2-hydroxypent-2-enoic acid

(Z)-5-[4-[amino(carboxy)methyl]phenoxy]-2-hydroxypent-2-enoic acid (PubChem CID 66513140) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is (Z)-5-[4-[amino(carboxy)methyl]phenoxy]-2-hydroxypent-2-enoic acid.

Molecular Properties

Compound Name(Z)-5-[4-[amino(carboxy)methyl]phenoxy]-2-hydroxypent-2-enoic acid
PubChem CID66513140
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(Z)-5-[4-[amino(carboxy)methyl]phenoxy]-2-hydroxypent-2-enoic acid
SMILESNC(C(=O)O)c1ccc(OCC/C=C(\O)C(=O)O)cc1
InChIInChI=1S/C13H15NO6/c14-11(13(18)19)8-3-5-9(6-4-8)20-7-1-2-10(15)12(16)17/h2-6,11,15H,1,7,14H2,(H,16,17)(H,18,19)/b10-2-
InChIKeyQZKLSJWVZKWQDS-SGAXSIHGSA-N
XLogP1.07
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-[4-(2-methoxyethoxy)phenyl]acetic acid
CID 77128718
2-amino-2-[4-(2,2-difluoroethoxy)phenyl]acetic acid
CID 84794175
2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetic acid
CID 151837397
(2S)-2-amino-2-(4-ethoxyphenyl)acetic acid;hydrochloride
CID 162344172
2-amino-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetic acid
CID 77128830
2-amino-2-[4-(aminomethyl)phenyl]acetic acid
CID 21252767
2-amino-2-phenylacetic acid;benzene
CID 18446848
(2R)-2-amino-2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetic acid
CID 71309299
2-amino-2-[4-(4-benzylphenoxy)phenyl]acetic acid;hydrochloride
CID 67352020
1,2-bis[4-(2-methoxyethoxy)phenyl]ethane-1,2-diamine
CID 101255138
2-methyl-5-phenoxypent-2-enamide
CID 135224493
2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid
CID 5159637

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[4-[amino(carboxy)methyl]phenoxy]-2-hydroxypent-2-enoic acid?
The IUPAC name of (Z)-5-[4-[amino(carboxy)methyl]phenoxy]-2-hydroxypent-2-enoic acid (CID 66513140) is (Z)-5-[4-[amino(carboxy)methyl]phenoxy]-2-hydroxypent-2-enoic acid.
What is the SMILES notation for (Z)-5-[4-[amino(carboxy)methyl]phenoxy]-2-hydroxypent-2-enoic acid?
The canonical SMILES for (Z)-5-[4-[amino(carboxy)methyl]phenoxy]-2-hydroxypent-2-enoic acid is NC(C(=O)O)c1ccc(OCC/C=C(\O)C(=O)O)cc1.
What is the InChIKey of (Z)-5-[4-[amino(carboxy)methyl]phenoxy]-2-hydroxypent-2-enoic acid?
The InChIKey is QZKLSJWVZKWQDS-SGAXSIHGSA-N. The full InChI is InChI=1S/C13H15NO6/c14-11(13(18)19)8-3-5-9(6-4-8)20-7-1-2-10(15)12(16)17/h2-6,11,15H,1,7,14H2,(H,16,17)(H,18,19)/b10-2-.
What are the key properties of (Z)-5-[4-[amino(carboxy)methyl]phenoxy]-2-hydroxypent-2-enoic acid?
(Z)-5-[4-[amino(carboxy)methyl]phenoxy]-2-hydroxypent-2-enoic acid has a molecular weight of 281.26 g/mol, XLogP of 1.07, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[4-[amino(carboxy)methyl]phenoxy]-2-hydroxypent-2-enoic acid is sourced from PubChem (CID 66513140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).