6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid

C12H21ClN2O3 — CID 113464801

IUPAC6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid
SMILESC=C(Cl)CNC(=O)NCCC(CC)CCC(=O)O
InChIInChI=1S/C12H21ClN2O3/c1-3-10(4-5-11(16)17)6-7-14-12(18)15-8-9(2)13/h10H,2-8H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyMYBVFYBNKOOWAL-UHFFFAOYSA-N
MW276.76 g/mol
LogP2.32
Rot. Bonds9

About 6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid

6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid (PubChem CID 113464801) has the molecular formula C12H21ClN2O3 and a molecular weight of 276.76 g/mol. Its IUPAC name is 6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid.

Molecular Properties

Compound Name6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid
PubChem CID113464801
Molecular FormulaC12H21ClN2O3
Molecular Weight276.76 g/mol
Exact Mass276.12
IUPAC Name6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid
SMILESC=C(Cl)CNC(=O)NCCC(CC)CCC(=O)O
InChIInChI=1S/C12H21ClN2O3/c1-3-10(4-5-11(16)17)6-7-14-12(18)15-8-9(2)13/h10H,2-8H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyMYBVFYBNKOOWAL-UHFFFAOYSA-N
XLogP2.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-(2-chloroprop-2-enylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841019
4-ethyl-6-[(3-methylcyclopentyl)methylcarbamoylamino]hexanoic acid
CID 107414639
4-ethyl-6-[(3-methylcyclopentyl)carbamoylamino]hexanoic acid
CID 114548725
4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid
CID 83113037
4-ethyl-6-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]hexanoic acid
CID 79261708
4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid
CID 113303947
6-[(2-amino-2-methylbutanoyl)amino]-4-ethylhexanoic acid
CID 79810581
6-[(3-amino-2,2-dimethylpropanoyl)amino]-4-ethylhexanoic acid
CID 113307665
6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid
CID 82873187
6-[(3-bromo-4-chlorobenzoyl)amino]-4-ethylhexanoic acid
CID 107997918
4-ethylicosanedioic acid;dihydrochloride
CID 89462723
6-[(2-cycloheptylacetyl)amino]-4-ethylhexanoic acid
CID 114457173

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid?
The IUPAC name of 6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid (CID 113464801) is 6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid.
What is the SMILES notation for 6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid?
The canonical SMILES for 6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid is C=C(Cl)CNC(=O)NCCC(CC)CCC(=O)O.
What is the InChIKey of 6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid?
The InChIKey is MYBVFYBNKOOWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O3/c1-3-10(4-5-11(16)17)6-7-14-12(18)15-8-9(2)13/h10H,2-8H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid?
6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid has a molecular weight of 276.76 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid is sourced from PubChem (CID 113464801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).