2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine

C20H26N2O9S — CID 171670665

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine
SMILESCc1cc(C[C@@H]2COC[C@H]2NCc2cccs2)on1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H18N2O2S.C6H8O7/c1-10-5-12(18-16-10)6-11-8-17-9-14(11)15-7-13-3-2-4-19-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-5,11,14-15H,6-9H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,14-;/m1./s1
InChIKeyFEGLIJILTHEWNO-GBWFEORMSA-N
MW470.50 g/mol
LogP1.14
Rot. Bonds10

About 2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine

2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine (PubChem CID 171670665) has the molecular formula C20H26N2O9S and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine
PubChem CID171670665
Molecular FormulaC20H26N2O9S
Molecular Weight470.50 g/mol
Exact Mass470.14
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine
SMILESCc1cc(C[C@@H]2COC[C@H]2NCc2cccs2)on1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H18N2O2S.C6H8O7/c1-10-5-12(18-16-10)6-11-8-17-9-14(11)15-7-13-3-2-4-19-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-5,11,14-15H,6-9H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,14-;/m1./s1
InChIKeyFEGLIJILTHEWNO-GBWFEORMSA-N
XLogP1.14
TPSA179.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(3S,4S)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 127021267
2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 135099954
cis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670649
N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-phenylsulfanylacetamide
CID 72938051
cis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670659
5-acetyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]thiophene-3-carboxamide
CID 72891636
2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 135091412
N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 72906146
N-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 156604349
N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 72858551
3-(azocan-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
CID 72860647
(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]oxolan-3-amine
CID 110245589

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine (CID 171670665) is 2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine is Cc1cc(C[C@@H]2COC[C@H]2NCc2cccs2)on1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine?
The InChIKey is FEGLIJILTHEWNO-GBWFEORMSA-N. The full InChI is InChI=1S/C14H18N2O2S.C6H8O7/c1-10-5-12(18-16-10)6-11-8-17-9-14(11)15-7-13-3-2-4-19-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-5,11,14-15H,6-9H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,14-;/m1./s1.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine?
2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine has a molecular weight of 470.50 g/mol, XLogP of 1.14, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine is sourced from PubChem (CID 171670665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).