(2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide

C16H26N4O2S — CID 119868241

IUPAC(2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(NC(=O)CCN(C)C)cc1
InChIInChI=1S/C16H26N4O2S/c1-20(2)10-8-15(21)18-12-4-6-13(7-5-12)19-16(22)14(17)9-11-23-3/h4-7,14H,8-11,17H2,1-3H3,(H,18,21)(H,19,22)/t14-/m0/s1
InChIKeyXIPPRMSCPCKNCO-AWEZNQCLSA-N
MW338.48 g/mol
LogP1.60
Rot. Bonds9

About (2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide (PubChem CID 119868241) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide
PubChem CID119868241
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name(2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(NC(=O)CCN(C)C)cc1
InChIInChI=1S/C16H26N4O2S/c1-20(2)10-8-15(21)18-12-4-6-13(7-5-12)19-16(22)14(17)9-11-23-3/h4-7,14H,8-11,17H2,1-3H3,(H,18,21)(H,19,22)/t14-/m0/s1
InChIKeyXIPPRMSCPCKNCO-AWEZNQCLSA-N
XLogP1.60
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278734
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-dimethylbenzamide
CID 104907166
(2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide
CID 104907289
3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid
CID 115340050
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564
(2R)-2-amino-N-(4-butan-2-ylphenyl)-4-methylsulfanylbutanamide
CID 104907160
methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride
CID 119311109
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide
CID 61180699
2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-3-methylpentanamide;dihydrochloride
CID 119868286

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide (CID 119868241) is (2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1ccc(NC(=O)CCN(C)C)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide?
The InChIKey is XIPPRMSCPCKNCO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-20(2)10-8-15(21)18-12-4-6-13(7-5-12)19-16(22)14(17)9-11-23-3/h4-7,14H,8-11,17H2,1-3H3,(H,18,21)(H,19,22)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide has a molecular weight of 338.48 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119868241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).