(2S)-2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-4-methylsulfanylbutanamide

C15H31N3OS — CID 61165155

IUPAC(2S)-2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCCCN(C)C1CCCCC1
InChIInChI=1S/C15H31N3OS/c1-18(13-7-4-3-5-8-13)11-6-10-17-15(19)14(16)9-12-20-2/h13-14H,3-12,16H2,1-2H3,(H,17,19)/t14-/m0/s1
InChIKeyQBENBEDPOVZCQR-AWEZNQCLSA-N
MW301.50 g/mol
LogP1.84
Rot. Bonds9

About (2S)-2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-4-methylsulfanylbutanamide (PubChem CID 61165155) has the molecular formula C15H31N3OS and a molecular weight of 301.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-4-methylsulfanylbutanamide
PubChem CID61165155
Molecular FormulaC15H31N3OS
Molecular Weight301.50 g/mol
Exact Mass301.22
IUPAC Name(2S)-2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCCCN(C)C1CCCCC1
InChIInChI=1S/C15H31N3OS/c1-18(13-7-4-3-5-8-13)11-6-10-17-15(19)14(16)9-12-20-2/h13-14H,3-12,16H2,1-2H3,(H,17,19)/t14-/m0/s1
InChIKeyQBENBEDPOVZCQR-AWEZNQCLSA-N
XLogP1.84
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide
CID 54880376
3-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-2-methylbutanamide;dihydrochloride
CID 120503009
(2S)-2-amino-N-(2-cyclohexylethyl)-4-methylsulfanylbutanamide
CID 61178313
2-bromo-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide
CID 107904686
2-bromo-N-[3-[cyclohexyl(methyl)amino]propyl]butanamide
CID 55126074
N-[3-[cyclohexyl(methyl)amino]propyl]-2-methoxypropanamide
CID 112685751
(2R)-2-amino-N-(2-cyclohexyloxyethyl)-4-methylsulfanylbutanamide
CID 104908500
2-amino-N-[2-[cyclopentyl(methyl)amino]ethyl]butanamide
CID 63316290
(2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide;dihydrochloride
CID 119850474
(2R)-2-amino-N-[3-(N-methylanilino)propyl]-4-methylsulfanylbutanamide
CID 104906752
(2R)-2-amino-N-cycloheptyl-4-methylsulfanylbutanamide
CID 104906920
(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide
CID 114125345

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-4-methylsulfanylbutanamide (CID 61165155) is (2S)-2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCCCN(C)C1CCCCC1.
What is the InChIKey of (2S)-2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-4-methylsulfanylbutanamide?
The InChIKey is QBENBEDPOVZCQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H31N3OS/c1-18(13-7-4-3-5-8-13)11-6-10-17-15(19)14(16)9-12-20-2/h13-14H,3-12,16H2,1-2H3,(H,17,19)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-4-methylsulfanylbutanamide has a molecular weight of 301.50 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 61165155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).