(2S)-2-amino-N-[2-(cyclohexylamino)-2-oxoethyl]-4-methylsulfanylbutanamide

C13H25N3O2S — CID 119309564

IUPAC(2S)-2-amino-N-[2-(cyclohexylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC(=O)NC1CCCCC1
InChIInChI=1S/C13H25N3O2S/c1-19-8-7-11(14)13(18)15-9-12(17)16-10-5-3-2-4-6-10/h10-11H,2-9,14H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyBFEKGQZEMRDOEE-NSHDSACASA-N
MW287.43 g/mol
LogP0.63
Rot. Bonds7

About (2S)-2-amino-N-[2-(cyclohexylamino)-2-oxoethyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[2-(cyclohexylamino)-2-oxoethyl]-4-methylsulfanylbutanamide (PubChem CID 119309564) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(cyclohexylamino)-2-oxoethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(cyclohexylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
PubChem CID119309564
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name(2S)-2-amino-N-[2-(cyclohexylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC(=O)NC1CCCCC1
InChIInChI=1S/C13H25N3O2S/c1-19-8-7-11(14)13(18)15-9-12(17)16-10-5-3-2-4-6-10/h10-11H,2-9,14H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyBFEKGQZEMRDOEE-NSHDSACASA-N
XLogP0.63
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-cycloheptyl-4-methylsulfanylbutanamide
CID 104906920
(2S)-2-amino-N-cyclopentyl-4-methylsulfanylbutanamide
CID 22691834
(2R)-2-amino-N-[(1R)-1-cyclohexylethyl]-4-methylsulfanylbutanamide
CID 104908828
(2S)-2-amino-N-[(1R)-1-cycloheptylethyl]-4-methylsulfanylbutanamide
CID 81393379
(2S)-2-amino-N-[(1S)-1-cycloheptylethyl]-4-methylsulfanylbutanamide
CID 81391661
(2S)-2-amino-N-(2-cyclohexylethyl)-4-methylsulfanylbutanamide
CID 61178313
2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetic acid
CID 7019095
(2R)-2-amino-N-[2-(cyclopropylamino)-2-oxoethyl]butanamide
CID 79025256
(2R)-2-amino-N-(2-cyclohexyloxyethyl)-4-methylsulfanylbutanamide
CID 104908500
(2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide;dihydrochloride
CID 119850474
(2S)-2-amino-N-(1-cyclohexylpropyl)-4-methylsulfanylbutanamide
CID 62406341
(2R)-2-amino-N-(1,1-dioxothian-4-yl)-4-methylsulfanylbutanamide
CID 104907039

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(cyclohexylamino)-2-oxoethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(cyclohexylamino)-2-oxoethyl]-4-methylsulfanylbutanamide (CID 119309564) is (2S)-2-amino-N-[2-(cyclohexylamino)-2-oxoethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(cyclohexylamino)-2-oxoethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(cyclohexylamino)-2-oxoethyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCC(=O)NC1CCCCC1.
What is the InChIKey of (2S)-2-amino-N-[2-(cyclohexylamino)-2-oxoethyl]-4-methylsulfanylbutanamide?
The InChIKey is BFEKGQZEMRDOEE-NSHDSACASA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-19-8-7-11(14)13(18)15-9-12(17)16-10-5-3-2-4-6-10/h10-11H,2-9,14H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(cyclohexylamino)-2-oxoethyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[2-(cyclohexylamino)-2-oxoethyl]-4-methylsulfanylbutanamide has a molecular weight of 287.43 g/mol, XLogP of 0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(cyclohexylamino)-2-oxoethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119309564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).