2-[[(4-ethylcyclohexyl)carbamoylamino]methyl]-3-methylbutanoic acid

C15H28N2O3 — CID 65223787

IUPAC2-[[(4-ethylcyclohexyl)carbamoylamino]methyl]-3-methylbutanoic acid
SMILESCCC1CCC(NC(=O)NCC(C(=O)O)C(C)C)CC1
InChIInChI=1S/C15H28N2O3/c1-4-11-5-7-12(8-6-11)17-15(20)16-9-13(10(2)3)14(18)19/h10-13H,4-9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyKHPRZRBMSPCMCC-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.61
Rot. Bonds6

About 2-[[(4-ethylcyclohexyl)carbamoylamino]methyl]-3-methylbutanoic acid

2-[[(4-ethylcyclohexyl)carbamoylamino]methyl]-3-methylbutanoic acid (PubChem CID 65223787) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[[(4-ethylcyclohexyl)carbamoylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(4-ethylcyclohexyl)carbamoylamino]methyl]-3-methylbutanoic acid
PubChem CID65223787
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name2-[[(4-ethylcyclohexyl)carbamoylamino]methyl]-3-methylbutanoic acid
SMILESCCC1CCC(NC(=O)NCC(C(=O)O)C(C)C)CC1
InChIInChI=1S/C15H28N2O3/c1-4-11-5-7-12(8-6-11)17-15(20)16-9-13(10(2)3)14(18)19/h10-13H,4-9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyKHPRZRBMSPCMCC-UHFFFAOYSA-N
XLogP2.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[[(4-propylcyclohexyl)carbamoylamino]methyl]butanoic acid
CID 65221396
4-[(4-ethylcyclohexyl)carbamoylamino]-3-methylbutanoic acid
CID 81069634
1-cyclopropyl-3-[(4-ethylcyclohexyl)methyl]urea
CID 115590484
3-[(4-ethylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid
CID 114898215
1-(4-ethylcyclohexyl)-3-(2,2,2-trifluoroethyl)urea
CID 113225883
2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61468066
2-[(2,3-dihydro-1H-inden-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 107843074
3-[(4-ethylcyclohexyl)carbamoylamino]butanoic acid
CID 54955248
2-[(4-ethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid
CID 61468155
3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid
CID 65224311
1-butyl-3-(4-ethylcyclohexyl)urea
CID 78894754
(2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid
CID 54955301

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-ethylcyclohexyl)carbamoylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(4-ethylcyclohexyl)carbamoylamino]methyl]-3-methylbutanoic acid (CID 65223787) is 2-[[(4-ethylcyclohexyl)carbamoylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(4-ethylcyclohexyl)carbamoylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(4-ethylcyclohexyl)carbamoylamino]methyl]-3-methylbutanoic acid is CCC1CCC(NC(=O)NCC(C(=O)O)C(C)C)CC1.
What is the InChIKey of 2-[[(4-ethylcyclohexyl)carbamoylamino]methyl]-3-methylbutanoic acid?
The InChIKey is KHPRZRBMSPCMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-4-11-5-7-12(8-6-11)17-15(20)16-9-13(10(2)3)14(18)19/h10-13H,4-9H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[[(4-ethylcyclohexyl)carbamoylamino]methyl]-3-methylbutanoic acid?
2-[[(4-ethylcyclohexyl)carbamoylamino]methyl]-3-methylbutanoic acid has a molecular weight of 284.40 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-ethylcyclohexyl)carbamoylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65223787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).