(2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid

C14H17NO4 — CID 28778740

IUPAC(2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)C1CCOCC1
InChIInChI=1S/C14H17NO4/c16-13(11-6-8-19-9-7-11)15-12(14(17)18)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyUCAIQVPGBGTPIL-LBPRGKRZSA-N
MW263.29 g/mol
LogP1.36
Rot. Bonds4

About (2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid

(2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid (PubChem CID 28778740) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid
PubChem CID28778740
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)C1CCOCC1
InChIInChI=1S/C14H17NO4/c16-13(11-6-8-19-9-7-11)15-12(14(17)18)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyUCAIQVPGBGTPIL-LBPRGKRZSA-N
XLogP1.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(cyclooctanecarbonylamino)-2-phenylacetic acid
CID 65018923
(2R)-2-(oxan-4-ylcarbamoylamino)-2-phenylacetic acid
CID 61203130
2-(oxan-4-ylcarbamoylamino)-2-phenylacetic acid
CID 61202581
(2S)-2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]acetic acid
CID 119372610
N-[(4-methylphenyl)-phenylmethyl]oxane-4-carboxamide
CID 51189650
(2R)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylacetic acid
CID 119368013
N-(2-oxo-1-phenylpropyl)cyclopropanecarboxamide
CID 134269746
N-[(1S)-1-phenylbutyl]oxane-4-carboxamide
CID 95203312
4-(oxane-4-carbonylamino)-4-phenylbutanoic acid
CID 60825347
(2R)-2-phenyl-2-[(1-sulfamoylpiperidine-4-carbonyl)amino]acetic acid
CID 119367985
(2S,5R)-5-[[carboxy(phenyl)methyl]carbamoyl]oxolane-2-carboxylic acid
CID 167986499
3-(oxane-4-carbonylamino)-2-phenylpropanoic acid
CID 62883844

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid?
The IUPAC name of (2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid (CID 28778740) is (2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid?
The canonical SMILES for (2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid is O=C(N[C@H](C(=O)O)c1ccccc1)C1CCOCC1.
What is the InChIKey of (2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid?
The InChIKey is UCAIQVPGBGTPIL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO4/c16-13(11-6-8-19-9-7-11)15-12(14(17)18)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid?
(2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid has a molecular weight of 263.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid is sourced from PubChem (CID 28778740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).