ethyl 2-[[(2S,3S,4S,5R)-6-[(2-ethoxy-2-oxoethyl)amino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]acetate

C14H24N2O10 — CID 87985284

IUPACethyl 2-[[(2S,3S,4S,5R)-6-[(2-ethoxy-2-oxoethyl)amino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NCC(=O)OCC
InChIInChI=1S/C14H24N2O10/c1-3-25-7(17)5-15-13(23)11(21)9(19)10(20)12(22)14(24)16-6-8(18)26-4-2/h9-12,19-22H,3-6H2,1-2H3,(H,15,23)(H,16,24)/t9-,10-,11-,12+/m0/s1
InChIKeyKLWHPWCGHHPGSS-FIQHERPVSA-N
MW380.35 g/mol
LogP-4.21
Rot. Bonds11

About ethyl 2-[[(2S,3S,4S,5R)-6-[(2-ethoxy-2-oxoethyl)amino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]acetate

ethyl 2-[[(2S,3S,4S,5R)-6-[(2-ethoxy-2-oxoethyl)amino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]acetate (PubChem CID 87985284) has the molecular formula C14H24N2O10 and a molecular weight of 380.35 g/mol. Its IUPAC name is ethyl 2-[[(2S,3S,4S,5R)-6-[(2-ethoxy-2-oxoethyl)amino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S,3S,4S,5R)-6-[(2-ethoxy-2-oxoethyl)amino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]acetate
PubChem CID87985284
Molecular FormulaC14H24N2O10
Molecular Weight380.35 g/mol
Exact Mass380.14
IUPAC Nameethyl 2-[[(2S,3S,4S,5R)-6-[(2-ethoxy-2-oxoethyl)amino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NCC(=O)OCC
InChIInChI=1S/C14H24N2O10/c1-3-25-7(17)5-15-13(23)11(21)9(19)10(20)12(22)14(24)16-6-8(18)26-4-2/h9-12,19-22H,3-6H2,1-2H3,(H,15,23)(H,16,24)/t9-,10-,11-,12+/m0/s1
InChIKeyKLWHPWCGHHPGSS-FIQHERPVSA-N
XLogP-4.21
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.35
LogP ≤ 5-4.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,3S,4S,5R)-6-[(2-ethoxy-2-oxoethyl)amino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S,3S,4S,5R)-6-[(2-ethoxy-2-oxoethyl)amino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]acetate (CID 87985284) is ethyl 2-[[(2S,3S,4S,5R)-6-[(2-ethoxy-2-oxoethyl)amino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S,3S,4S,5R)-6-[(2-ethoxy-2-oxoethyl)amino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S,3S,4S,5R)-6-[(2-ethoxy-2-oxoethyl)amino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S,3S,4S,5R)-6-[(2-ethoxy-2-oxoethyl)amino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]acetate?
The InChIKey is KLWHPWCGHHPGSS-FIQHERPVSA-N. The full InChI is InChI=1S/C14H24N2O10/c1-3-25-7(17)5-15-13(23)11(21)9(19)10(20)12(22)14(24)16-6-8(18)26-4-2/h9-12,19-22H,3-6H2,1-2H3,(H,15,23)(H,16,24)/t9-,10-,11-,12+/m0/s1.
What are the key properties of ethyl 2-[[(2S,3S,4S,5R)-6-[(2-ethoxy-2-oxoethyl)amino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]acetate?
ethyl 2-[[(2S,3S,4S,5R)-6-[(2-ethoxy-2-oxoethyl)amino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]acetate has a molecular weight of 380.35 g/mol, XLogP of -4.21, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S,3S,4S,5R)-6-[(2-ethoxy-2-oxoethyl)amino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]acetate is sourced from PubChem (CID 87985284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).