(2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid

C16H21NO5 — CID 119372344

IUPAC(2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid
SMILESO=C(CCOC1CCOCC1)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C16H21NO5/c18-14(8-11-22-13-6-9-21-10-7-13)17-15(16(19)20)12-4-2-1-3-5-12/h1-5,13,15H,6-11H2,(H,17,18)(H,19,20)/t15-/m0/s1
InChIKeyZYIDGTMPCCVXSG-HNNXBMFYSA-N
MW307.35 g/mol
LogP1.51
Rot. Bonds7

About (2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid

(2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid (PubChem CID 119372344) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid
PubChem CID119372344
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid
SMILESO=C(CCOC1CCOCC1)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C16H21NO5/c18-14(8-11-22-13-6-9-21-10-7-13)17-15(16(19)20)12-4-2-1-3-5-12/h1-5,13,15H,6-11H2,(H,17,18)(H,19,20)/t15-/m0/s1
InChIKeyZYIDGTMPCCVXSG-HNNXBMFYSA-N
XLogP1.51
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid
CID 120518154
2-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 119348600
(2S)-2-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 119943226
(2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid
CID 93310108
3-(4-fluorophenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 120513072
(2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid
CID 28778740
(2R)-2-(oxan-4-ylcarbamoylamino)-2-phenylacetic acid
CID 61203130
(2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid
CID 166385936
2-(oxan-4-ylcarbamoylamino)-2-phenylacetic acid
CID 61202581
2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354
2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid
CID 120700725
(2S)-2-phenyl-2-(3-piperidin-4-ylpropanoylamino)acetic acid
CID 103870984

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid (CID 119372344) is (2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid is O=C(CCOC1CCOCC1)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid?
The InChIKey is ZYIDGTMPCCVXSG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21NO5/c18-14(8-11-22-13-6-9-21-10-7-13)17-15(16(19)20)12-4-2-1-3-5-12/h1-5,13,15H,6-11H2,(H,17,18)(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid?
(2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid has a molecular weight of 307.35 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid is sourced from PubChem (CID 119372344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).