ethane;(Z)-4-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobut-2-enoic acid

C13H25NO8 — CID 144965055

IUPACethane;(Z)-4-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobut-2-enoic acid
SMILESCC.CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)/C=C\C(=O)O
InChIInChI=1S/C11H19NO8.C2H6/c1-12(8(16)2-3-9(17)18)4-6(14)10(19)11(20)7(15)5-13;1-2/h2-3,6-7,10-11,13-15,19-20H,4-5H2,1H3,(H,17,18);1-2H3/b3-2-;/t6-,7+,10+,11+;/m0./s1
InChIKeyZHVLDDNYPDWPMS-WDKSWGHKSA-N
MW323.34 g/mol
LogP-2.45
Rot. Bonds8

About ethane;(Z)-4-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobut-2-enoic acid

ethane;(Z)-4-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobut-2-enoic acid (PubChem CID 144965055) has the molecular formula C13H25NO8 and a molecular weight of 323.34 g/mol. Its IUPAC name is ethane;(Z)-4-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Nameethane;(Z)-4-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobut-2-enoic acid
PubChem CID144965055
Molecular FormulaC13H25NO8
Molecular Weight323.34 g/mol
Exact Mass323.16
IUPAC Nameethane;(Z)-4-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobut-2-enoic acid
SMILESCC.CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)/C=C\C(=O)O
InChIInChI=1S/C11H19NO8.C2H6/c1-12(8(16)2-3-9(17)18)4-6(14)10(19)11(20)7(15)5-13;1-2/h2-3,6-7,10-11,13-15,19-20H,4-5H2,1H3,(H,17,18);1-2H3/b3-2-;/t6-,7+,10+,11+;/m0./s1
InChIKeyZHVLDDNYPDWPMS-WDKSWGHKSA-N
XLogP-2.45
TPSA158.76 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.34
LogP ≤ 5-2.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 175840392
N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentadeca-2,4-dienamide
CID 142604637
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid)
CID 157481940
but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 159896498
(Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 155146644
N,2-dimethyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide
CID 154469407
6-(dimethylamino)hexane-1,2,3,4,5-pentol;ethane
CID 171505184
(2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol
CID 175030323
2-[carboxymethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid
CID 4083060
tert-butyl N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamate
CID 13034825
N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
CID 7059586

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-4-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of ethane;(Z)-4-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobut-2-enoic acid (CID 144965055) is ethane;(Z)-4-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for ethane;(Z)-4-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for ethane;(Z)-4-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobut-2-enoic acid is CC.CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)/C=C\C(=O)O.
What is the InChIKey of ethane;(Z)-4-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is ZHVLDDNYPDWPMS-WDKSWGHKSA-N. The full InChI is InChI=1S/C11H19NO8.C2H6/c1-12(8(16)2-3-9(17)18)4-6(14)10(19)11(20)7(15)5-13;1-2/h2-3,6-7,10-11,13-15,19-20H,4-5H2,1H3,(H,17,18);1-2H3/b3-2-;/t6-,7+,10+,11+;/m0./s1.
What are the key properties of ethane;(Z)-4-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobut-2-enoic acid?
ethane;(Z)-4-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 323.34 g/mol, XLogP of -2.45, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-4-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 144965055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).