2-amino-3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid

C14H22N2O3S — CID 43385370

IUPAC2-amino-3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESNC(CSCC(=O)N(C1=CCCCC1)C1CC1)C(=O)O
InChIInChI=1S/C14H22N2O3S/c15-12(14(18)19)8-20-9-13(17)16(11-6-7-11)10-4-2-1-3-5-10/h4,11-12H,1-3,5-9,15H2,(H,18,19)
InChIKeyRUHBGQNVAOGECN-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.58
Rot. Bonds7

About 2-amino-3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid

2-amino-3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43385370) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-amino-3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43385370
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-amino-3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESNC(CSCC(=O)N(C1=CCCCC1)C1CC1)C(=O)O
InChIInChI=1S/C14H22N2O3S/c15-12(14(18)19)8-20-9-13(17)16(11-6-7-11)10-4-2-1-3-5-10/h4,11-12H,1-3,5-9,15H2,(H,18,19)
InChIKeyRUHBGQNVAOGECN-UHFFFAOYSA-N
XLogP1.58
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238312
(2R)-2-amino-3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93031259
[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060777
2-bromo-N-(cyclohexen-1-yl)-N-cyclopropylacetamide
CID 81222527
N-(cyclohexen-1-yl)-N-cyclopropyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 18193628
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide
CID 43299581
2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]amino]pentanoic acid
CID 43631867
N-(cyclohexen-1-yl)-N-cyclopropyl-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8522141
2-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]-ethylamino]acetic acid
CID 61013485
3-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466450
N-(cyclohexen-1-yl)-N-cyclopropyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18141196
N-(cyclohexen-1-yl)-N-cyclopropyl-2-[cyclopropyl(2-hydroxyethyl)amino]acetamide
CID 61370838

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43385370) is 2-amino-3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid is NC(CSCC(=O)N(C1=CCCCC1)C1CC1)C(=O)O.
What is the InChIKey of 2-amino-3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is RUHBGQNVAOGECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c15-12(14(18)19)8-20-9-13(17)16(11-6-7-11)10-4-2-1-3-5-10/h4,11-12H,1-3,5-9,15H2,(H,18,19).
What are the key properties of 2-amino-3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
2-amino-3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 298.41 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43385370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).