1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea

C9H17ClN2O6 — CID 119091631

IUPAC1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea
SMILESO=C[C@H](NC(=O)NCCCl)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H17ClN2O6/c10-1-2-11-9(18)12-5(3-13)7(16)8(17)6(15)4-14/h3,5-8,14-17H,1-2,4H2,(H2,11,12,18)/t5-,6+,7+,8+/m0/s1
InChIKeyGXUAAZLFOWMCNX-LXGUWJNJSA-N
MW284.70 g/mol
LogP-2.83
Rot. Bonds8

About 1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea

1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea (PubChem CID 119091631) has the molecular formula C9H17ClN2O6 and a molecular weight of 284.70 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea
PubChem CID119091631
Molecular FormulaC9H17ClN2O6
Molecular Weight284.70 g/mol
Exact Mass284.08
IUPAC Name1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea
SMILESO=C[C@H](NC(=O)NCCCl)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H17ClN2O6/c10-1-2-11-9(18)12-5(3-13)7(16)8(17)6(15)4-14/h3,5-8,14-17H,1-2,4H2,(H2,11,12,18)/t5-,6+,7+,8+/m0/s1
InChIKeyGXUAAZLFOWMCNX-LXGUWJNJSA-N
XLogP-2.83
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.70
LogP ≤ 5-2.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea with MolForge

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Related Compounds

2,2-dichloro-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 25174847
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
2-fluoro-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 3081581
2-methyl-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide
CID 87815796
N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 165412826
3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide
CID 173061233
[2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid
CID 87770691
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(silylamino)hexanal
CID 173425363
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
CID 124764485
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide
CID 20622219

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea (CID 119091631) is 1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea is O=C[C@H](NC(=O)NCCCl)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea?
The InChIKey is GXUAAZLFOWMCNX-LXGUWJNJSA-N. The full InChI is InChI=1S/C9H17ClN2O6/c10-1-2-11-9(18)12-5(3-13)7(16)8(17)6(15)4-14/h3,5-8,14-17H,1-2,4H2,(H2,11,12,18)/t5-,6+,7+,8+/m0/s1.
What are the key properties of 1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea?
1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea has a molecular weight of 284.70 g/mol, XLogP of -2.83, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea is sourced from PubChem (CID 119091631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).