(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid

C15H19NO4 — CID 62213678

IUPAC(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCO1
InChIInChI=1S/C15H19NO4/c17-14(13-8-4-5-9-20-13)16-12(15(18)19)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,17)(H,18,19)/t12-,13?/m0/s1
InChIKeyZMEZXJGVIRSKCE-UEWDXFNNSA-N
MW277.32 g/mol
LogP1.37
Rot. Bonds5

About (2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid

(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid (PubChem CID 62213678) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid
PubChem CID62213678
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCO1
InChIInChI=1S/C15H19NO4/c17-14(13-8-4-5-9-20-13)16-12(15(18)19)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,17)(H,18,19)/t12-,13?/m0/s1
InChIKeyZMEZXJGVIRSKCE-UEWDXFNNSA-N
XLogP1.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid
CID 62213856
2-(oxolane-2-carbonylamino)-3-pyridin-4-ylpropanoic acid
CID 136551315
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid
CID 124705255
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(2S)-N-[(2S)-2-[[(2R)-oxolane-2-carbonyl]amino]-3-phenylpropyl]oxolane-2-carboxamide
CID 100849813
(2R)-2-[(3-methyloxolane-2-carbonyl)amino]-3-phenylpropanoic acid
CID 104901954
(2S)-2-[(2-methyloxolane-3-carbonyl)amino]-3-phenylpropanoic acid
CID 79750162
(2R)-2-(oxane-3-carbonylamino)-3-phenylpropanoic acid
CID 103804303
(2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid
CID 119367033
(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869014
(2R)-N-[(1S)-2-phenyl-1-thiophen-2-ylethyl]oxolane-2-carboxamide
CID 95629116
methyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate
CID 129432504

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid (CID 62213678) is (2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCO1.
What is the InChIKey of (2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid?
The InChIKey is ZMEZXJGVIRSKCE-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H19NO4/c17-14(13-8-4-5-9-20-13)16-12(15(18)19)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,17)(H,18,19)/t12-,13?/m0/s1.
What are the key properties of (2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid?
(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 62213678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).