N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride

C16H26ClN3O2S — CID 119278734

IUPACN-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(NC(=O)CC(C)C)cc1.Cl
InChIInChI=1S/C16H25N3O2S.ClH/c1-11(2)10-15(20)18-12-4-6-13(7-5-12)19-16(21)14(17)8-9-22-3;/h4-7,11,14H,8-10,17H2,1-3H3,(H,18,20)(H,19,21);1H/t14-;/m0./s1
InChIKeyNDXRPSITOKNUFE-UQKRIMTDSA-N
MW359.92 g/mol
LogP3.11
Rot. Bonds8

About N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride

N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride (PubChem CID 119278734) has the molecular formula C16H26ClN3O2S and a molecular weight of 359.92 g/mol. Its IUPAC name is N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
PubChem CID119278734
Molecular FormulaC16H26ClN3O2S
Molecular Weight359.92 g/mol
Exact Mass359.14
IUPAC NameN-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(NC(=O)CC(C)C)cc1.Cl
InChIInChI=1S/C16H25N3O2S.ClH/c1-11(2)10-15(20)18-12-4-6-13(7-5-12)19-16(21)14(17)8-9-22-3;/h4-7,11,14H,8-10,17H2,1-3H3,(H,18,20)(H,19,21);1H/t14-;/m0./s1
InChIKeyNDXRPSITOKNUFE-UQKRIMTDSA-N
XLogP3.11
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.92
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
(2R)-2-amino-N-(4-butan-2-ylphenyl)-4-methylsulfanylbutanamide
CID 104907160
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride
CID 119298483
(2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide
CID 119868241
(2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide
CID 104907289
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide
CID 61180699
(2S)-2-amino-4-methylsulfanyl-N-[4-(propan-2-yloxymethyl)phenyl]butanamide
CID 119300044
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119319638
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-dimethylbenzamide
CID 104907166

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride (CID 119278734) is N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1ccc(NC(=O)CC(C)C)cc1.Cl.
What is the InChIKey of N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride?
The InChIKey is NDXRPSITOKNUFE-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H25N3O2S.ClH/c1-11(2)10-15(20)18-12-4-6-13(7-5-12)19-16(21)14(17)8-9-22-3;/h4-7,11,14H,8-10,17H2,1-3H3,(H,18,20)(H,19,21);1H/t14-;/m0./s1.
What are the key properties of N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride?
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride has a molecular weight of 359.92 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119278734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).