2-[[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]methyl]butanoic acid

C15H28N2O3 — CID 65223298

IUPAC2-[[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]methyl]butanoic acid
SMILESCCC1CCC(N(C)C(=O)NCC(CC)C(=O)O)CC1
InChIInChI=1S/C15H28N2O3/c1-4-11-6-8-13(9-7-11)17(3)15(20)16-10-12(5-2)14(18)19/h11-13H,4-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyIQILTJMNXMITJQ-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.71
Rot. Bonds6

About 2-[[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]methyl]butanoic acid

2-[[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]methyl]butanoic acid (PubChem CID 65223298) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]methyl]butanoic acid
PubChem CID65223298
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name2-[[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]methyl]butanoic acid
SMILESCCC1CCC(N(C)C(=O)NCC(CC)C(=O)O)CC1
InChIInChI=1S/C15H28N2O3/c1-4-11-6-8-13(9-7-11)17(3)15(20)16-10-12(5-2)14(18)19/h11-13H,4-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyIQILTJMNXMITJQ-UHFFFAOYSA-N
XLogP2.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-2-hydroxypropanoic acid
CID 66166749
4-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methoxybutanoic acid
CID 103158823
(2R)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826727
(2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61449453
(2R)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 80756492
3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897738
2-[[[methyl(oxolan-3-yl)carbamoyl]amino]methyl]pentanoic acid
CID 82749425
(2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 63718119
2-[[[cyclobutylmethyl(ethyl)carbamoyl]amino]methyl]butanoic acid
CID 107400099
3-[[cyclopentyl(methyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62669199
3-methyl-2-[[[methyl-(4-methylcyclohexyl)carbamoyl]amino]methyl]butanoic acid
CID 65223197
2-ethyl-N-[4-(2-hydroxyethyl)cyclohexyl]-N-methylbutanamide
CID 115270396

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]methyl]butanoic acid (CID 65223298) is 2-[[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]methyl]butanoic acid is CCC1CCC(N(C)C(=O)NCC(CC)C(=O)O)CC1.
What is the InChIKey of 2-[[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]methyl]butanoic acid?
The InChIKey is IQILTJMNXMITJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-4-11-6-8-13(9-7-11)17(3)15(20)16-10-12(5-2)14(18)19/h11-13H,4-10H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]methyl]butanoic acid?
2-[[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]methyl]butanoic acid has a molecular weight of 284.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65223298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).