2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butylcarbamoyloxy]ethyl 2-methylprop-2-enoate

C17H30N2O10 — CID 102267142

IUPAC2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butylcarbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C17H30N2O10/c1-10(2)16(26)28-7-8-29-17(27)19-6-4-3-5-18-15(25)14(24)13(23)12(22)11(21)9-20/h11-14,20-24H,1,3-9H2,2H3,(H,18,25)(H,19,27)/t11-,12-,13+,14-/m1/s1
InChIKeyZELFNYXXZYJTCX-YIYPIFLZSA-N
MW422.43 g/mol
LogP-2.84
Rot. Bonds14

About 2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butylcarbamoyloxy]ethyl 2-methylprop-2-enoate

2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butylcarbamoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 102267142) has the molecular formula C17H30N2O10 and a molecular weight of 422.43 g/mol. Its IUPAC name is 2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butylcarbamoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butylcarbamoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID102267142
Molecular FormulaC17H30N2O10
Molecular Weight422.43 g/mol
Exact Mass422.19
IUPAC Name2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butylcarbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C17H30N2O10/c1-10(2)16(26)28-7-8-29-17(27)19-6-4-3-5-18-15(25)14(24)13(23)12(22)11(21)9-20/h11-14,20-24H,1,3-9H2,2H3,(H,18,25)(H,19,27)/t11-,12-,13+,14-/m1/s1
InChIKeyZELFNYXXZYJTCX-YIYPIFLZSA-N
XLogP-2.84
TPSA194.88 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.43
LogP ≤ 5-2.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 171651386
2-(6-aminohexylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 88900855
(2S,4S,5R)-N-(4-aminobutyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 89146863
(2R,3S,4R,5R)-N-(5-aminopentyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 102510568
N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide
CID 88861881
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]propylcarbamic acid
CID 149304410
N-(3-aminopropyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 23193776
6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexanoic acid
CID 143847677
2-methylprop-2-enoyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139489629
(2R,3R,4S,5R,6R)-N-[2-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513201
(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757
(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
CID 175982166

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butylcarbamoyloxy]ethyl 2-methylprop-2-enoate (CID 102267142) is 2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butylcarbamoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butylcarbamoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)NCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is ZELFNYXXZYJTCX-YIYPIFLZSA-N. The full InChI is InChI=1S/C17H30N2O10/c1-10(2)16(26)28-7-8-29-17(27)19-6-4-3-5-18-15(25)14(24)13(23)12(22)11(21)9-20/h11-14,20-24H,1,3-9H2,2H3,(H,18,25)(H,19,27)/t11-,12-,13+,14-/m1/s1.
What are the key properties of 2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butylcarbamoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 422.43 g/mol, XLogP of -2.84, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butylcarbamoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 102267142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).