(2S)-3-methyl-2-[[methyl-[(3-pyrrolidin-1-yl-2H-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid

C15H26N4O3S — CID 67709347

IUPAC(2S)-3-methyl-2-[[methyl-[(3-pyrrolidin-1-yl-2H-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)CC1=CSCN1N1CCCC1)C(=O)O
InChIInChI=1S/C15H26N4O3S/c1-11(2)13(14(20)21)16-15(22)17(3)8-12-9-23-10-19(12)18-6-4-5-7-18/h9,11,13H,4-8,10H2,1-3H3,(H,16,22)(H,20,21)/t13-/m0/s1
InChIKeyGMPCVALRCHFFLG-ZDUSSCGKSA-N
MW342.47 g/mol
LogP1.60
Rot. Bonds6

About (2S)-3-methyl-2-[[methyl-[(3-pyrrolidin-1-yl-2H-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid

(2S)-3-methyl-2-[[methyl-[(3-pyrrolidin-1-yl-2H-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid (PubChem CID 67709347) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[methyl-[(3-pyrrolidin-1-yl-2H-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[methyl-[(3-pyrrolidin-1-yl-2H-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid
PubChem CID67709347
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC Name(2S)-3-methyl-2-[[methyl-[(3-pyrrolidin-1-yl-2H-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)CC1=CSCN1N1CCCC1)C(=O)O
InChIInChI=1S/C15H26N4O3S/c1-11(2)13(14(20)21)16-15(22)17(3)8-12-9-23-10-19(12)18-6-4-5-7-18/h9,11,13H,4-8,10H2,1-3H3,(H,16,22)(H,20,21)/t13-/m0/s1
InChIKeyGMPCVALRCHFFLG-ZDUSSCGKSA-N
XLogP1.60
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[[methyl-[(3-pyrrolidin-1-yl-2H-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[methyl-[(3-pyrrolidin-1-yl-2H-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[methyl-[(3-pyrrolidin-1-yl-2H-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid (CID 67709347) is (2S)-3-methyl-2-[[methyl-[(3-pyrrolidin-1-yl-2H-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[methyl-[(3-pyrrolidin-1-yl-2H-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[methyl-[(3-pyrrolidin-1-yl-2H-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)N(C)CC1=CSCN1N1CCCC1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[methyl-[(3-pyrrolidin-1-yl-2H-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid?
The InChIKey is GMPCVALRCHFFLG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-11(2)13(14(20)21)16-15(22)17(3)8-12-9-23-10-19(12)18-6-4-5-7-18/h9,11,13H,4-8,10H2,1-3H3,(H,16,22)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[methyl-[(3-pyrrolidin-1-yl-2H-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[methyl-[(3-pyrrolidin-1-yl-2H-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid has a molecular weight of 342.47 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[methyl-[(3-pyrrolidin-1-yl-2H-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 67709347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).