1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea

C11H24N2O6 — CID 118459090

IUPAC1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H24N2O6/c1-6(2)12-11(19)13(3)4-7(15)9(17)10(18)8(16)5-14/h6-10,14-18H,4-5H2,1-3H3,(H,12,19)/t7-,8+,9+,10+/m0/s1
InChIKeyZUUPIRSONPRODS-SGIHWFKDSA-N
MW280.32 g/mol
LogP-2.53
Rot. Bonds7

About 1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea

1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea (PubChem CID 118459090) has the molecular formula C11H24N2O6 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea
PubChem CID118459090
Molecular FormulaC11H24N2O6
Molecular Weight280.32 g/mol
Exact Mass280.16
IUPAC Name1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H24N2O6/c1-6(2)12-11(19)13(3)4-7(15)9(17)10(18)8(16)5-14/h6-10,14-18H,4-5H2,1-3H3,(H,12,19)/t7-,8+,9+,10+/m0/s1
InChIKeyZUUPIRSONPRODS-SGIHWFKDSA-N
XLogP-2.53
TPSA133.49 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.32
LogP ≤ 5-2.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea?
The IUPAC name of 1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea (CID 118459090) is 1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea?
The canonical SMILES for 1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea is CC(C)NC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea?
The InChIKey is ZUUPIRSONPRODS-SGIHWFKDSA-N. The full InChI is InChI=1S/C11H24N2O6/c1-6(2)12-11(19)13(3)4-7(15)9(17)10(18)8(16)5-14/h6-10,14-18H,4-5H2,1-3H3,(H,12,19)/t7-,8+,9+,10+/m0/s1.
What are the key properties of 1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea?
1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea has a molecular weight of 280.32 g/mol, XLogP of -2.53, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea is sourced from PubChem (CID 118459090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).