2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid

C15H19NO4 — CID 125151438

IUPAC2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid
SMILESCc1ccc([C@H]2OCCC[C@@H]2C(=O)NCC(=O)O)cc1
InChIInChI=1S/C15H19NO4/c1-10-4-6-11(7-5-10)14-12(3-2-8-20-14)15(19)16-9-13(17)18/h4-7,12,14H,2-3,8-9H2,1H3,(H,16,19)(H,17,18)/t12-,14+/m0/s1
InChIKeyJKBCTBSMPVSEMB-GXTWGEPZSA-N
MW277.32 g/mol
LogP1.66
Rot. Bonds4

About 2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid

2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid (PubChem CID 125151438) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid
PubChem CID125151438
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid
SMILESCc1ccc([C@H]2OCCC[C@@H]2C(=O)NCC(=O)O)cc1
InChIInChI=1S/C15H19NO4/c1-10-4-6-11(7-5-10)14-12(3-2-8-20-14)15(19)16-9-13(17)18/h4-7,12,14H,2-3,8-9H2,1H3,(H,16,19)(H,17,18)/t12-,14+/m0/s1
InChIKeyJKBCTBSMPVSEMB-GXTWGEPZSA-N
XLogP1.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid
CID 119171119
N-[3-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide
CID 119430513
N-(2-amino-2-ethylbutyl)-2-(4-methylphenyl)oxane-3-carboxamide
CID 119640603
N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride
CID 120830094
(2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide
CID 100832650
N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide
CID 120508179
2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide
CID 119445798
(2R,3R)-2-(4-methylphenyl)-N-(2H-tetrazol-5-yl)oxane-3-carboxamide
CID 96565011
(2S,3R)-2-(4-methylphenyl)-N-(2H-tetrazol-5-yl)oxane-3-carboxamide
CID 96565010
5-[(2-phenyloxane-3-carbonyl)amino]pentanoic acid
CID 119235243
2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid
CID 119255380
2-(4-methylphenyl)-N-piperidin-3-yloxane-3-carboxamide
CID 119425325

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid (CID 125151438) is 2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid is Cc1ccc([C@H]2OCCC[C@@H]2C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid?
The InChIKey is JKBCTBSMPVSEMB-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-4-6-11(7-5-10)14-12(3-2-8-20-14)15(19)16-9-13(17)18/h4-7,12,14H,2-3,8-9H2,1H3,(H,16,19)(H,17,18)/t12-,14+/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid?
2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid has a molecular weight of 277.32 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 125151438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).