(2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-methylsulfanylbutanamide

C12H21N3OS — CID 61156149

IUPAC(2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccc(C)n1C
InChIInChI=1S/C12H21N3OS/c1-9-4-5-10(15(9)2)8-14-12(16)11(13)6-7-17-3/h4-5,11H,6-8,13H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKeyCJDPFXUJAKFLQI-NSHDSACASA-N
MW255.39 g/mol
LogP1.03
Rot. Bonds6

About (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-methylsulfanylbutanamide (PubChem CID 61156149) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-methylsulfanylbutanamide
PubChem CID61156149
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name(2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccc(C)n1C
InChIInChI=1S/C12H21N3OS/c1-9-4-5-10(15(9)2)8-14-12(16)11(13)6-7-17-3/h4-5,11H,6-8,13H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKeyCJDPFXUJAKFLQI-NSHDSACASA-N
XLogP1.03
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide
CID 61156311
(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
CID 23598003
(2R)-2-amino-N-(furan-3-ylmethyl)-4-methylsulfanylbutanamide
CID 104909117
(2R)-2-amino-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 104908213
(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119274865
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 22690032
(2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide
CID 104941423
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 119322093
(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 104906766
4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide
CID 61250668
(2S)-2-amino-4-methylsulfanyl-N-(1,2-oxazol-5-ylmethyl)butanamide
CID 106417251

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-methylsulfanylbutanamide (CID 61156149) is (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCc1ccc(C)n1C.
What is the InChIKey of (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-methylsulfanylbutanamide?
The InChIKey is CJDPFXUJAKFLQI-NSHDSACASA-N. The full InChI is InChI=1S/C12H21N3OS/c1-9-4-5-10(15(9)2)8-14-12(16)11(13)6-7-17-3/h4-5,11H,6-8,13H2,1-3H3,(H,14,16)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-methylsulfanylbutanamide has a molecular weight of 255.39 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 61156149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).