benzyl 3-hydroxy-2-(2-hydroxyanilino)propanoate

C16H17NO4 — CID 70364391

IUPACbenzyl 3-hydroxy-2-(2-hydroxyanilino)propanoate
SMILESO=C(OCc1ccccc1)C(CO)Nc1ccccc1O
InChIInChI=1S/C16H17NO4/c18-10-14(17-13-8-4-5-9-15(13)19)16(20)21-11-12-6-2-1-3-7-12/h1-9,14,17-19H,10-11H2
InChIKeyRRSUNICJNMSJRZ-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.91
Rot. Bonds6

About benzyl 3-hydroxy-2-(2-hydroxyanilino)propanoate

benzyl 3-hydroxy-2-(2-hydroxyanilino)propanoate (PubChem CID 70364391) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is benzyl 3-hydroxy-2-(2-hydroxyanilino)propanoate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-2-(2-hydroxyanilino)propanoate
PubChem CID70364391
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Namebenzyl 3-hydroxy-2-(2-hydroxyanilino)propanoate
SMILESO=C(OCc1ccccc1)C(CO)Nc1ccccc1O
InChIInChI=1S/C16H17NO4/c18-10-14(17-13-8-4-5-9-15(13)19)16(20)21-11-12-6-2-1-3-7-12/h1-9,14,17-19H,10-11H2
InChIKeyRRSUNICJNMSJRZ-UHFFFAOYSA-N
XLogP1.91
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2R)-2-(ethylamino)-3-hydroxypropanoate
CID 154332295
benzyl 2-(18F)fluoro-3-hydroxypropanoate
CID 153425046
benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate
CID 174458411
benzyl 3-hydroxy-2-(3-hydroxybutanoylamino)propanoate
CID 143560110
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774
2-aminoacetamide;benzyl 3-hydroxy-2-(propanoylamino)propanoate
CID 143560156
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl 2-(1-hydroxypropan-2-ylamino)benzoate
CID 70188681
benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 18639965

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-2-(2-hydroxyanilino)propanoate?
The IUPAC name of benzyl 3-hydroxy-2-(2-hydroxyanilino)propanoate (CID 70364391) is benzyl 3-hydroxy-2-(2-hydroxyanilino)propanoate.
What is the SMILES notation for benzyl 3-hydroxy-2-(2-hydroxyanilino)propanoate?
The canonical SMILES for benzyl 3-hydroxy-2-(2-hydroxyanilino)propanoate is O=C(OCc1ccccc1)C(CO)Nc1ccccc1O.
What is the InChIKey of benzyl 3-hydroxy-2-(2-hydroxyanilino)propanoate?
The InChIKey is RRSUNICJNMSJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-10-14(17-13-8-4-5-9-15(13)19)16(20)21-11-12-6-2-1-3-7-12/h1-9,14,17-19H,10-11H2.
What are the key properties of benzyl 3-hydroxy-2-(2-hydroxyanilino)propanoate?
benzyl 3-hydroxy-2-(2-hydroxyanilino)propanoate has a molecular weight of 287.31 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-2-(2-hydroxyanilino)propanoate is sourced from PubChem (CID 70364391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).