ethyl (4S,5R,6R)-6-(dipropylcarbamoyl)-2,4,5-trihydroxyoxane-2-carboxylate

C15H27NO7 — CID 11439012

IUPACethyl (4S,5R,6R)-6-(dipropylcarbamoyl)-2,4,5-trihydroxyoxane-2-carboxylate
SMILESCCCN(CCC)C(=O)[C@@H]1OC(O)(C(=O)OCC)C[C@H](O)[C@H]1O
InChIInChI=1S/C15H27NO7/c1-4-7-16(8-5-2)13(19)12-11(18)10(17)9-15(21,23-12)14(20)22-6-3/h10-12,17-18,21H,4-9H2,1-3H3/t10-,11+,12+,15?/m0/s1
InChIKeyOUYFVTYJVVUMKO-GGNMWRFESA-N
MW333.38 g/mol
LogP-0.60
Rot. Bonds7

About ethyl (4S,5R,6R)-6-(dipropylcarbamoyl)-2,4,5-trihydroxyoxane-2-carboxylate

ethyl (4S,5R,6R)-6-(dipropylcarbamoyl)-2,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 11439012) has the molecular formula C15H27NO7 and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl (4S,5R,6R)-6-(dipropylcarbamoyl)-2,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R,6R)-6-(dipropylcarbamoyl)-2,4,5-trihydroxyoxane-2-carboxylate
PubChem CID11439012
Molecular FormulaC15H27NO7
Molecular Weight333.38 g/mol
Exact Mass333.18
IUPAC Nameethyl (4S,5R,6R)-6-(dipropylcarbamoyl)-2,4,5-trihydroxyoxane-2-carboxylate
SMILESCCCN(CCC)C(=O)[C@@H]1OC(O)(C(=O)OCC)C[C@H](O)[C@H]1O
InChIInChI=1S/C15H27NO7/c1-4-7-16(8-5-2)13(19)12-11(18)10(17)9-15(21,23-12)14(20)22-6-3/h10-12,17-18,21H,4-9H2,1-3H3/t10-,11+,12+,15?/m0/s1
InChIKeyOUYFVTYJVVUMKO-GGNMWRFESA-N
XLogP-0.60
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-(Dipropylcarbamoyl)-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 72756610
(4S,5R,6R)-7-(dipropylamino)-4,5,6-trihydroxy-2,7-dioxoheptanoic acid
CID 90899190
(6R)-6-(dipropylcarbamoyl)-2,4-dihydroxyoxane-2-carboxylic acid
CID 102294313
(6R)-2,4-dihydroxy-6-(piperidine-1-carbonyl)oxane-2-carboxylic acid
CID 102294315
(6R)-2,4-dihydroxy-6-[methyl(propyl)carbamoyl]oxane-2-carboxylic acid
CID 102294316
(6R)-6-(dimethylcarbamoyl)-2,4-dihydroxyoxane-2-carboxylic acid
CID 102294317
(6R)-6-(diethylcarbamoyl)-2,4-dihydroxyoxane-2-carboxylic acid
CID 102294318
N,O-diacetyl sialic acid
CID 129716788
2-Oxo-1-[(2s,3s,4r,5r)-2,3,4,5-tetrahydroxytetrahydro-2h-pyran-2-yl]-2-({[(2r,3s,4r,5r)-2,3,4,5-tetrahydroxytetrahydro-2h-pyran-2-yl]methyl}amino)ethyl acetate
CID 164687735
2-Oxo-1-[(2r,3r,4s,5r,6s)-3,4,5,6-tetrahydroxytetrahydro-2h-pyran-2-yl]-2-({[(2r,3r,4s,5r,6s)-3,4,5,6-tetrahydroxytetrahydro-2h-pyran-2-yl]methyl}amino)ethyl acetate
CID 164687736
3-ethoxy-3-oxo-2-[[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]propanoic acid
CID 18457712
4,5-dihydroxy-2-methoxy-N,N-dimethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide
CID 20683780

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R,6R)-6-(dipropylcarbamoyl)-2,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of ethyl (4S,5R,6R)-6-(dipropylcarbamoyl)-2,4,5-trihydroxyoxane-2-carboxylate (CID 11439012) is ethyl (4S,5R,6R)-6-(dipropylcarbamoyl)-2,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for ethyl (4S,5R,6R)-6-(dipropylcarbamoyl)-2,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for ethyl (4S,5R,6R)-6-(dipropylcarbamoyl)-2,4,5-trihydroxyoxane-2-carboxylate is CCCN(CCC)C(=O)[C@@H]1OC(O)(C(=O)OCC)C[C@H](O)[C@H]1O.
What is the InChIKey of ethyl (4S,5R,6R)-6-(dipropylcarbamoyl)-2,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is OUYFVTYJVVUMKO-GGNMWRFESA-N. The full InChI is InChI=1S/C15H27NO7/c1-4-7-16(8-5-2)13(19)12-11(18)10(17)9-15(21,23-12)14(20)22-6-3/h10-12,17-18,21H,4-9H2,1-3H3/t10-,11+,12+,15?/m0/s1.
What are the key properties of ethyl (4S,5R,6R)-6-(dipropylcarbamoyl)-2,4,5-trihydroxyoxane-2-carboxylate?
ethyl (4S,5R,6R)-6-(dipropylcarbamoyl)-2,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 333.38 g/mol, XLogP of -0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R,6R)-6-(dipropylcarbamoyl)-2,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 11439012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).