(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide

C12H19N3OS — CID 23598003

IUPAC(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccc(N)cc1
InChIInChI=1S/C12H19N3OS/c1-17-7-6-11(14)12(16)15-8-9-2-4-10(13)5-3-9/h2-5,11H,6-8,13-14H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyWXQCTASKGRZPAL-NSHDSACASA-N
MW253.37 g/mol
LogP0.97
Rot. Bonds6

About (2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide (PubChem CID 23598003) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
PubChem CID23598003
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccc(N)cc1
InChIInChI=1S/C12H19N3OS/c1-17-7-6-11(14)12(16)15-8-9-2-4-10(13)5-3-9/h2-5,11H,6-8,13-14H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyWXQCTASKGRZPAL-NSHDSACASA-N
XLogP0.97
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide
CID 61250668
(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 104906766
(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119274865
(2R)-2-amino-N-(furan-3-ylmethyl)-4-methylsulfanylbutanamide
CID 104909117
(2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119301150
2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride
CID 119274105
(2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 119838437
(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-methylsulfanylbutanamide
CID 119842498
(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119320067
(2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide
CID 61180691
(2R)-2-amino-N-[[4-(4-aminophenyl)phenyl]methyl]-3-hydroxypropanamide
CID 142480000
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide (CID 23598003) is (2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCc1ccc(N)cc1.
What is the InChIKey of (2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide?
The InChIKey is WXQCTASKGRZPAL-NSHDSACASA-N. The full InChI is InChI=1S/C12H19N3OS/c1-17-7-6-11(14)12(16)15-8-9-2-4-10(13)5-3-9/h2-5,11H,6-8,13-14H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide has a molecular weight of 253.37 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 23598003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).