(2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid

C15H19NO5 — CID 79754853

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid
SMILESCC1OCCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H19NO5/c1-9-12(6-7-21-9)14(18)16-13(15(19)20)8-10-2-4-11(17)5-3-10/h2-5,9,12-13,17H,6-8H2,1H3,(H,16,18)(H,19,20)/t9?,12?,13-/m0/s1
InChIKeyOCXAFGIHRLJBRG-LDUAJXOISA-N
MW293.32 g/mol
LogP0.93
Rot. Bonds5

About (2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid (PubChem CID 79754853) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid
PubChem CID79754853
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid
SMILESCC1OCCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H19NO5/c1-9-12(6-7-21-9)14(18)16-13(15(19)20)8-10-2-4-11(17)5-3-10/h2-5,9,12-13,17H,6-8H2,1H3,(H,16,18)(H,19,20)/t9?,12?,13-/m0/s1
InChIKeyOCXAFGIHRLJBRG-LDUAJXOISA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-methyloxolane-3-carbonyl)amino]-3-phenylpropanoic acid
CID 79750162
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
N-[(4-hydroxyphenyl)methyl]-2-methyloxolane-3-carboxamide
CID 113347521
(2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid
CID 62213856
(2R)-3-(4-hydroxyphenyl)-2-[(5-methyloxolane-3-carbonyl)amino]propanoic acid
CID 104979109
(2R)-2-[(3-methyloxolane-2-carbonyl)amino]-3-phenylpropanoic acid
CID 104901954
2-[(2-methyloxolan-3-yl)carbamoylamino]-3-phenylpropanoic acid
CID 82728421
N-(1-chloro-3-phenylpropan-2-yl)-2-methyloxolane-3-carboxamide
CID 114300283
(2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid
CID 72936509
(2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61152254
(2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid
CID 104905636

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid (CID 79754853) is (2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid is CC1OCCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid?
The InChIKey is OCXAFGIHRLJBRG-LDUAJXOISA-N. The full InChI is InChI=1S/C15H19NO5/c1-9-12(6-7-21-9)14(18)16-13(15(19)20)8-10-2-4-11(17)5-3-10/h2-5,9,12-13,17H,6-8H2,1H3,(H,16,18)(H,19,20)/t9?,12?,13-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.93, 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-[(2-methyloxolane-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 79754853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).