2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid

C13H24N2O4 — CID 106110718

IUPAC2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid
SMILESCOC(CNC(=O)NCC1CCCC(C)C1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9-4-3-5-10(6-9)7-14-13(18)15-8-11(19-2)12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeySZMXJVKLRKKAKK-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.21
Rot. Bonds6

About 2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid

2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid (PubChem CID 106110718) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid
PubChem CID106110718
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid
SMILESCOC(CNC(=O)NCC1CCCC(C)C1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9-4-3-5-10(6-9)7-14-13(18)15-8-11(19-2)12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeySZMXJVKLRKKAKK-UHFFFAOYSA-N
XLogP1.21
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-3-[(3-methylcyclopentyl)methylcarbamoylamino]propanoic acid
CID 106110630
2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
CID 114144666
2-methoxy-3-(thiolan-2-ylmethylcarbamoylamino)propanoic acid
CID 106110354
2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid
CID 106110039
2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid
CID 114144741
3-(cyclopentylcarbamoylamino)-2-methoxypropanoic acid
CID 106108236
(2R)-2-[(3-methylcyclopentyl)methylcarbamoylamino]propanoic acid
CID 107414492
3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid
CID 114144778
2-methyl-3-[(3-methylcyclopentyl)methylcarbamoylamino]butanoic acid
CID 107414476
tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate
CID 171338256
3-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-2-methoxypropanoic acid
CID 112753142
3-[[1-(cyclopropylamino)-1-oxopropan-2-yl]carbamoylamino]-2-methoxypropanoic acid
CID 114144760

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid (CID 106110718) is 2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid is COC(CNC(=O)NCC1CCCC(C)C1)C(=O)O.
What is the InChIKey of 2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid?
The InChIKey is SZMXJVKLRKKAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9-4-3-5-10(6-9)7-14-13(18)15-8-11(19-2)12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid?
2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 106110718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).