2-[ethyl-[(2S,3R)-2-phenyloxane-3-carbonyl]amino]acetic acid

C16H21NO4 — CID 93433880

IUPAC2-[ethyl-[(2S,3R)-2-phenyloxane-3-carbonyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)[C@@H]1CCCO[C@@H]1c1ccccc1
InChIInChI=1S/C16H21NO4/c1-2-17(11-14(18)19)16(20)13-9-6-10-21-15(13)12-7-4-3-5-8-12/h3-5,7-8,13,15H,2,6,9-11H2,1H3,(H,18,19)/t13-,15-/m1/s1
InChIKeyJTLYCQAYOUDXML-UKRRQHHQSA-N
MW291.35 g/mol
LogP2.09
Rot. Bonds5

About 2-[ethyl-[(2S,3R)-2-phenyloxane-3-carbonyl]amino]acetic acid

2-[ethyl-[(2S,3R)-2-phenyloxane-3-carbonyl]amino]acetic acid (PubChem CID 93433880) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[ethyl-[(2S,3R)-2-phenyloxane-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[(2S,3R)-2-phenyloxane-3-carbonyl]amino]acetic acid
PubChem CID93433880
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[ethyl-[(2S,3R)-2-phenyloxane-3-carbonyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)[C@@H]1CCCO[C@@H]1c1ccccc1
InChIInChI=1S/C16H21NO4/c1-2-17(11-14(18)19)16(20)13-9-6-10-21-15(13)12-7-4-3-5-8-12/h3-5,7-8,13,15H,2,6,9-11H2,1H3,(H,18,19)/t13-,15-/m1/s1
InChIKeyJTLYCQAYOUDXML-UKRRQHHQSA-N
XLogP2.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid
CID 60989897
(2R,3R)-2-phenyl-3-prop-1-en-2-yloxane
CID 134858494
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-phenyloxane-3-carboxamide
CID 119653593
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-2-phenyloxane-3-carboxamide
CID 119454627
phenyl-(2-phenyloxolan-3-yl)methanone
CID 73097073
2-[3,4-dihydro-2H-chromene-4-carbonyl(ethyl)amino]acetic acid
CID 63709185
N-pent-1-yn-3-yl-2-phenyloxane-3-carboxamide
CID 103578898
methyl 2-[ethyl-(2-phenylcyclopropanecarbonyl)amino]acetate
CID 78971313
(4-methylpiperazin-1-yl)-(2-phenyloxan-3-yl)methanone
CID 56816540
5-[(2-phenyloxane-3-carbonyl)amino]pentanoic acid
CID 119235243
2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid
CID 178195865
2-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978575

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(2S,3R)-2-phenyloxane-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[(2S,3R)-2-phenyloxane-3-carbonyl]amino]acetic acid (CID 93433880) is 2-[ethyl-[(2S,3R)-2-phenyloxane-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[(2S,3R)-2-phenyloxane-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[(2S,3R)-2-phenyloxane-3-carbonyl]amino]acetic acid is CCN(CC(=O)O)C(=O)[C@@H]1CCCO[C@@H]1c1ccccc1.
What is the InChIKey of 2-[ethyl-[(2S,3R)-2-phenyloxane-3-carbonyl]amino]acetic acid?
The InChIKey is JTLYCQAYOUDXML-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-17(11-14(18)19)16(20)13-9-6-10-21-15(13)12-7-4-3-5-8-12/h3-5,7-8,13,15H,2,6,9-11H2,1H3,(H,18,19)/t13-,15-/m1/s1.
What are the key properties of 2-[ethyl-[(2S,3R)-2-phenyloxane-3-carbonyl]amino]acetic acid?
2-[ethyl-[(2S,3R)-2-phenyloxane-3-carbonyl]amino]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(2S,3R)-2-phenyloxane-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 93433880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).