(2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid

C15H19NO5 — CID 62213856

IUPAC(2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C1CCCCO1
InChIInChI=1S/C15H19NO5/c17-11-6-4-10(5-7-11)9-12(15(19)20)16-14(18)13-3-1-2-8-21-13/h4-7,12-13,17H,1-3,8-9H2,(H,16,18)(H,19,20)/t12-,13?/m0/s1
InChIKeyAMFFGHYYTCBPAL-UEWDXFNNSA-N
MW293.32 g/mol
LogP1.07
Rot. Bonds5

About (2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid (PubChem CID 62213856) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid
PubChem CID62213856
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C1CCCCO1
InChIInChI=1S/C15H19NO5/c17-11-6-4-10(5-7-11)9-12(15(19)20)16-14(18)13-3-1-2-8-21-13/h4-7,12-13,17H,1-3,8-9H2,(H,16,18)(H,19,20)/t12-,13?/m0/s1
InChIKeyAMFFGHYYTCBPAL-UEWDXFNNSA-N
XLogP1.07
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid
CID 62213678
2-(oxolane-2-carbonylamino)-3-pyridin-4-ylpropanoic acid
CID 136551315
cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40729381
3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid
CID 43209785
(2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid
CID 79754853
3-(4-hydroxyphenyl)-2-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid
CID 103870775
5,5,5-trifluoro-2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid
CID 174227817
(2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61152254
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid
CID 124705255
2-(cyclopentylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 18352519
2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 108797614
(2R)-3-(4-hydroxyphenyl)-2-[(5-methyloxolane-3-carbonyl)amino]propanoic acid
CID 104979109

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid (CID 62213856) is (2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid is O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C1CCCCO1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid?
The InChIKey is AMFFGHYYTCBPAL-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H19NO5/c17-11-6-4-10(5-7-11)9-12(15(19)20)16-14(18)13-3-1-2-8-21-13/h4-7,12-13,17H,1-3,8-9H2,(H,16,18)(H,19,20)/t12-,13?/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid is sourced from PubChem (CID 62213856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).