(2S)-2-amino-N-(3-aminophenyl)-4-ethylsulfanylbutanamide

C12H19N3OS — CID 154120262

IUPAC(2S)-2-amino-N-(3-aminophenyl)-4-ethylsulfanylbutanamide
SMILESCCSCC[C@H](N)C(=O)Nc1cccc(N)c1
InChIInChI=1S/C12H19N3OS/c1-2-17-7-6-11(14)12(16)15-10-5-3-4-9(13)8-10/h3-5,8,11H,2,6-7,13-14H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyDFRJCIWNPPZXDG-NSHDSACASA-N
MW253.37 g/mol
LogP1.68
Rot. Bonds6

About (2S)-2-amino-N-(3-aminophenyl)-4-ethylsulfanylbutanamide

(2S)-2-amino-N-(3-aminophenyl)-4-ethylsulfanylbutanamide (PubChem CID 154120262) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-aminophenyl)-4-ethylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-aminophenyl)-4-ethylsulfanylbutanamide
PubChem CID154120262
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name(2S)-2-amino-N-(3-aminophenyl)-4-ethylsulfanylbutanamide
SMILESCCSCC[C@H](N)C(=O)Nc1cccc(N)c1
InChIInChI=1S/C12H19N3OS/c1-2-17-7-6-11(14)12(16)15-10-5-3-4-9(13)8-10/h3-5,8,11H,2,6-7,13-14H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyDFRJCIWNPPZXDG-NSHDSACASA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(3-aminophenyl)-4-methylpentanamide
CID 110482503
(2S)-N-(3-aminophenyl)-2-methylbutanamide
CID 40788840
2-amino-N-(3-aminophenyl)propanamide
CID 110478892
(2R)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788841
(2S)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788842
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
2-amino-N-[3-(carbamoylamino)phenyl]pentanamide
CID 43710986
(2S)-2-amino-N-(3-chlorophenyl)butanamide;hydrochloride
CID 119262061
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841
2-amino-N-(3-methylphenyl)butanamide
CID 43649463
2-amino-N-[3-(carbamoylamino)phenyl]butanamide
CID 43710987
N-(3-aminophenyl)-2-ethoxypropanamide
CID 16782214

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-aminophenyl)-4-ethylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(3-aminophenyl)-4-ethylsulfanylbutanamide (CID 154120262) is (2S)-2-amino-N-(3-aminophenyl)-4-ethylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-aminophenyl)-4-ethylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(3-aminophenyl)-4-ethylsulfanylbutanamide is CCSCC[C@H](N)C(=O)Nc1cccc(N)c1.
What is the InChIKey of (2S)-2-amino-N-(3-aminophenyl)-4-ethylsulfanylbutanamide?
The InChIKey is DFRJCIWNPPZXDG-NSHDSACASA-N. The full InChI is InChI=1S/C12H19N3OS/c1-2-17-7-6-11(14)12(16)15-10-5-3-4-9(13)8-10/h3-5,8,11H,2,6-7,13-14H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-aminophenyl)-4-ethylsulfanylbutanamide?
(2S)-2-amino-N-(3-aminophenyl)-4-ethylsulfanylbutanamide has a molecular weight of 253.37 g/mol, XLogP of 1.68, 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-(3-aminophenyl)-4-ethylsulfanylbutanamide is sourced from PubChem (CID 154120262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).