(2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid

C16H19N3O4S2 — CID 120695454

IUPAC(2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1csc(-c2cccs2)n1)C(=O)O
InChIInChI=1S/C16H19N3O4S2/c1-9(2)6-10(16(22)23)18-13(20)7-17-14(21)11-8-25-15(19-11)12-4-3-5-24-12/h3-5,8-10H,6-7H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t10-/m0/s1
InChIKeyJGRBZOQOTXVTNG-JTQLQIEISA-N
MW381.48 g/mol
LogP2.22
Rot. Bonds8

About (2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid (PubChem CID 120695454) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid
PubChem CID120695454
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Name(2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1csc(-c2cccs2)n1)C(=O)O
InChIInChI=1S/C16H19N3O4S2/c1-9(2)6-10(16(22)23)18-13(20)7-17-14(21)11-8-25-15(19-11)12-4-3-5-24-12/h3-5,8-10H,6-7H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t10-/m0/s1
InChIKeyJGRBZOQOTXVTNG-JTQLQIEISA-N
XLogP2.22
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120694889
(2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid
CID 112733132
(2S)-3-hydroxy-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 61151765
4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 5197370
(2R)-4-methyl-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 92928991
(2S)-4-methyl-2-[[2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 119361200
N-(2-amino-2-methylpropyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119630453
N-(2-benzamidoethyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 55536744
(2S)-2-[[2-(2,5-dithiophen-2-ylthiophen-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 46946302
N-(3-amino-2-hydroxy-3-oxopropyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 107260979
4-methyl-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199945
N-methyl-N-(2-methylpropyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 134058808

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid (CID 120695454) is (2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)c1csc(-c2cccs2)n1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid?
The InChIKey is JGRBZOQOTXVTNG-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-9(2)6-10(16(22)23)18-13(20)7-17-14(21)11-8-25-15(19-11)12-4-3-5-24-12/h3-5,8-10H,6-7H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t10-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid has a molecular weight of 381.48 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 120695454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).