(2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C15H26N2O3S — CID 106442713

IUPAC(2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)(SCC(=O)NCCC1=CCCCC1)[C@H](N)C(=O)O
InChIInChI=1S/C15H26N2O3S/c1-15(2,13(16)14(19)20)21-10-12(18)17-9-8-11-6-4-3-5-7-11/h6,13H,3-5,7-10,16H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyRGSPRYWBJZTAIE-CYBMUJFWSA-N
MW314.45 g/mol
LogP1.92
Rot. Bonds8

About (2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

(2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 106442713) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID106442713
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name(2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)(SCC(=O)NCCC1=CCCCC1)[C@H](N)C(=O)O
InChIInChI=1S/C15H26N2O3S/c1-15(2,13(16)14(19)20)21-10-12(18)17-9-8-11-6-4-3-5-7-11/h6,13H,3-5,7-10,16H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyRGSPRYWBJZTAIE-CYBMUJFWSA-N
XLogP1.92
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate
CID 78760493
3-amino-N-[2-(cyclopenten-1-yl)ethyl]-5,5-dimethylhexanamide
CID 106175130
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
2-(2-amino-5-methylphenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 79128805
4-amino-5-[2-(cyclohexen-1-yl)ethylamino]-5-oxopentanoic acid
CID 64896000
2-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 106178401
N-[2-(cyclohexen-1-yl)ethyl]-2-ethylbutanamide
CID 5121995
2-[tert-butyl-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid
CID 79262989
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate
CID 60641947
3-amino-N-[2-(cyclohexen-1-yl)ethyl]-2,2,3-trimethylbutanamide
CID 65264692
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methylbutylamino)acetamide
CID 108993945

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 106442713) is (2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)(SCC(=O)NCCC1=CCCCC1)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is RGSPRYWBJZTAIE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-15(2,13(16)14(19)20)21-10-12(18)17-9-8-11-6-4-3-5-7-11/h6,13H,3-5,7-10,16H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
(2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 314.45 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106442713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).