(2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride

C17H26ClN3O2S — CID 119285826

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCc1cccc(CN2CCCC2=O)c1.Cl
InChIInChI=1S/C17H25N3O2S.ClH/c1-23-9-7-15(18)17(22)19-11-13-4-2-5-14(10-13)12-20-8-3-6-16(20)21;/h2,4-5,10,15H,3,6-9,11-12,18H2,1H3,(H,19,22);1H/t15-;/m0./s1
InChIKeyUQORSKQGUFOGOI-RSAXXLAASA-N
MW371.93 g/mol
LogP1.93
Rot. Bonds8

About (2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride

(2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride (PubChem CID 119285826) has the molecular formula C17H26ClN3O2S and a molecular weight of 371.93 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride
PubChem CID119285826
Molecular FormulaC17H26ClN3O2S
Molecular Weight371.93 g/mol
Exact Mass371.14
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCc1cccc(CN2CCCC2=O)c1.Cl
InChIInChI=1S/C17H25N3O2S.ClH/c1-23-9-7-15(18)17(22)19-11-13-4-2-5-14(10-13)12-20-8-3-6-16(20)21;/h2,4-5,10,15H,3,6-9,11-12,18H2,1H3,(H,19,22);1H/t15-;/m0./s1
InChIKeyUQORSKQGUFOGOI-RSAXXLAASA-N
XLogP1.93
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.93
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-methylsulfanylbutanamide
CID 119842498
1-[(3-methylphenyl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 38387385
(2R)-2-(cyclopropylmethoxy)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide
CID 95235473
(2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide
CID 61180691
2-amino-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpropanamide
CID 119285797
(2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119311563
2-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126304
N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride
CID 119298711
5-amino-2-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzamide
CID 120621582
N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119305197
trans-(1R,2R)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131992
2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride
CID 119274105

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride (CID 119285826) is (2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride is CSCC[C@H](N)C(=O)NCc1cccc(CN2CCCC2=O)c1.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride?
The InChIKey is UQORSKQGUFOGOI-RSAXXLAASA-N. The full InChI is InChI=1S/C17H25N3O2S.ClH/c1-23-9-7-15(18)17(22)19-11-13-4-2-5-14(10-13)12-20-8-3-6-16(20)21;/h2,4-5,10,15H,3,6-9,11-12,18H2,1H3,(H,19,22);1H/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride has a molecular weight of 371.93 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride is sourced from PubChem (CID 119285826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).