(2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C14H23N3O3S — CID 106443574

IUPAC(2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)(SCC(=O)NC1(C#N)CCCCC1)[C@@H](N)C(=O)O
InChIInChI=1S/C14H23N3O3S/c1-13(2,11(16)12(19)20)21-8-10(18)17-14(9-15)6-4-3-5-7-14/h11H,3-8,16H2,1-2H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyUUAMEYFSRIZMSI-NSHDSACASA-N
MW313.42 g/mol
LogP1.25
Rot. Bonds6

About (2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

(2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 106443574) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID106443574
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name(2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)(SCC(=O)NC1(C#N)CCCCC1)[C@@H](N)C(=O)O
InChIInChI=1S/C14H23N3O3S/c1-13(2,11(16)12(19)20)21-8-10(18)17-14(9-15)6-4-3-5-7-14/h11H,3-8,16H2,1-2H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyUUAMEYFSRIZMSI-NSHDSACASA-N
XLogP1.25
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442838
2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide
CID 66232359
N-(1-cyanocyclooctyl)-3,3-dimethylbutanamide
CID 54904649
N-(1-cyanocyclopentyl)propanamide
CID 55029198
N-(1-cyanocyclopentyl)-3,3-dimethylbutanamide
CID 55029199
(2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442631
[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060805
N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide
CID 60968545
N-(1-cyanocyclopentyl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 43392467
N-(1-cyanocycloheptyl)-2-phenylsulfanylacetamide
CID 47149296
4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid
CID 82287344
N-(1-cyanocyclohexyl)-2-[ethyl(methyl)amino]acetamide
CID 60516717

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 106443574) is (2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)(SCC(=O)NC1(C#N)CCCCC1)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is UUAMEYFSRIZMSI-NSHDSACASA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-13(2,11(16)12(19)20)21-8-10(18)17-14(9-15)6-4-3-5-7-14/h11H,3-8,16H2,1-2H3,(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
(2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 313.42 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106443574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).