2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C14H26N2O3S — CID 61468068

IUPAC2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCCC1CCC(NC(=O)NC(CCSC)C(=O)O)CC1
InChIInChI=1S/C14H26N2O3S/c1-3-10-4-6-11(7-5-10)15-14(19)16-12(13(17)18)8-9-20-2/h10-12H,3-9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyHLDUXOBFNRPFLH-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.46
Rot. Bonds7

About 2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid

2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 61468068) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID61468068
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCCC1CCC(NC(=O)NC(CCSC)C(=O)O)CC1
InChIInChI=1S/C14H26N2O3S/c1-3-10-4-6-11(7-5-10)15-14(19)16-12(13(17)18)8-9-20-2/h10-12H,3-9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyHLDUXOBFNRPFLH-UHFFFAOYSA-N
XLogP2.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-ethylcyclohexyl)carbamoylamino]pentanoic acid
CID 107566467
(2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid
CID 54955301
(2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910598
(2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 114118286
(2R)-2-(cyclopropylcarbamoylamino)pentanoic acid
CID 107564781
2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82728872
(2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910301
2-(cyclopropylamino)-4-methylsulfanylbutanoic acid
CID 60812175
4-methylsulfanyl-2-[(5-oxopyrrolidin-3-yl)carbamoylamino]butanoic acid
CID 114156284
methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate
CID 4253884
(2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910357
2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 64987474

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 61468068) is 2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CCC1CCC(NC(=O)NC(CCSC)C(=O)O)CC1.
What is the InChIKey of 2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is HLDUXOBFNRPFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-3-10-4-6-11(7-5-10)15-14(19)16-12(13(17)18)8-9-20-2/h10-12H,3-9H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 302.44 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61468068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).