(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride

C16H22ClN3O3S — CID 119284992

IUPAC(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1.Cl
InChIInChI=1S/C16H21N3O3S.ClH/c1-23-9-8-13(17)16(22)18-12-4-2-11(3-5-12)10-19-14(20)6-7-15(19)21;/h2-5,13H,6-10,17H2,1H3,(H,18,22);1H/t13-;/m0./s1
InChIKeyNVURENVNXXMPGE-ZOWNYOTGSA-N
MW371.89 g/mol
LogP1.78
Rot. Bonds7

About (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119284992) has the molecular formula C16H22ClN3O3S and a molecular weight of 371.89 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119284992
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.89 g/mol
Exact Mass371.11
IUPAC Name(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1.Cl
InChIInChI=1S/C16H21N3O3S.ClH/c1-23-9-8-13(17)16(22)18-12-4-2-11(3-5-12)10-19-14(20)6-7-15(19)21;/h2-5,13H,6-10,17H2,1H3,(H,18,22);1H/t13-;/m0./s1
InChIKeyNVURENVNXXMPGE-ZOWNYOTGSA-N
XLogP1.78
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119311145
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-methylpropanamide
CID 35341089
2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylpentanamide;hydrochloride
CID 119715529
(2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide
CID 104907289
(2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide
CID 104907338
3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid
CID 115340050
(2S)-2-amino-4-methylsulfanyl-N-[4-(propan-2-yloxymethyl)phenyl]butanamide
CID 119300044
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564
(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
2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]pentanamide;hydrochloride
CID 119311151
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119284992) is (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is NVURENVNXXMPGE-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H21N3O3S.ClH/c1-23-9-8-13(17)16(22)18-12-4-2-11(3-5-12)10-19-14(20)6-7-15(19)21;/h2-5,13H,6-10,17H2,1H3,(H,18,22);1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 371.89 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119284992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).