(2S)-2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride

C15H20ClN3O3S2 — CID 119311145

IUPAC(2S)-2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1.Cl
InChIInChI=1S/C15H19N3O3S2.ClH/c1-22-7-6-12(16)14(20)17-11-4-2-10(3-5-11)8-18-13(19)9-23-15(18)21;/h2-5,12H,6-9,16H2,1H3,(H,17,20);1H/t12-;/m0./s1
InChIKeyKGTNQWYSQXIQLO-YDALLXLXSA-N
MW389.93 g/mol
LogP2.32
Rot. Bonds7

About (2S)-2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119311145) has the molecular formula C15H20ClN3O3S2 and a molecular weight of 389.93 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119311145
Molecular FormulaC15H20ClN3O3S2
Molecular Weight389.93 g/mol
Exact Mass389.06
IUPAC Name(2S)-2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1.Cl
InChIInChI=1S/C15H19N3O3S2.ClH/c1-22-7-6-12(16)14(20)17-11-4-2-10(3-5-11)8-18-13(19)9-23-15(18)21;/h2-5,12H,6-9,16H2,1H3,(H,17,20);1H/t12-;/m0./s1
InChIKeyKGTNQWYSQXIQLO-YDALLXLXSA-N
XLogP2.32
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]pentanamide;hydrochloride
CID 119311151
(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119284992
(2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide
CID 104907338
(2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide
CID 104907289
(2S)-2-amino-4-methylsulfanyl-N-[4-(propan-2-yloxymethyl)phenyl]butanamide
CID 119300044
3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid
CID 115340050
(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-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]propanehydrazide
CID 105352128
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119311145) is (2S)-2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is KGTNQWYSQXIQLO-YDALLXLXSA-N. The full InChI is InChI=1S/C15H19N3O3S2.ClH/c1-22-7-6-12(16)14(20)17-11-4-2-10(3-5-11)8-18-13(19)9-23-15(18)21;/h2-5,12H,6-9,16H2,1H3,(H,17,20);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 389.93 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119311145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).