3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid

C12H22N2O4 — CID 122018096

IUPAC3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NC[C@H]1CCC[C@@H](CO)C1
InChIInChI=1S/C12H22N2O4/c15-8-10-3-1-2-9(6-10)7-14-12(18)13-5-4-11(16)17/h9-10,15H,1-8H2,(H,16,17)(H2,13,14,18)/t9-,10+/m0/s1
InChIKeyLFRYINOXZOYWFK-VHSXEESVSA-N
MW258.32 g/mol
LogP0.56
Rot. Bonds6

About 3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid

3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid (PubChem CID 122018096) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid
PubChem CID122018096
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NC[C@H]1CCC[C@@H](CO)C1
InChIInChI=1S/C12H22N2O4/c15-8-10-3-1-2-9(6-10)7-14-12(18)13-5-4-11(16)17/h9-10,15H,1-8H2,(H,16,17)(H2,13,14,18)/t9-,10+/m0/s1
InChIKeyLFRYINOXZOYWFK-VHSXEESVSA-N
XLogP0.56
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-(thian-3-ylmethylcarbamoylamino)propanoic acid
CID 117235193
[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylurea
CID 130921204
4-(cycloheptylmethylcarbamoylamino)butanoic acid
CID 122016431
3-[(3,3-difluorocycloheptyl)methylcarbamoylamino]propanoic acid
CID 122015022
3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297506
3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid
CID 117234624
7-(cyclohexylmethylcarbamoylamino)heptanoic acid
CID 61197262
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
CID 62131103
3-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid
CID 106021158
3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid
CID 122012735
1-(cyclobutylmethyl)-3-(cyclohexylmethyl)urea
CID 155200065
1-cyclopropyl-3-[[(1R,3R)-3-[(cyclopropylcarbamoylamino)methyl]cyclohexyl]methyl]urea
CID 26974860

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid (CID 122018096) is 3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid is O=C(O)CCNC(=O)NC[C@H]1CCC[C@@H](CO)C1.
What is the InChIKey of 3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid?
The InChIKey is LFRYINOXZOYWFK-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22N2O4/c15-8-10-3-1-2-9(6-10)7-14-12(18)13-5-4-11(16)17/h9-10,15H,1-8H2,(H,16,17)(H2,13,14,18)/t9-,10+/m0/s1.
What are the key properties of 3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid?
3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.56, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122018096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).