(2S)-2-[[2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]acetyl]amino]-4-methylpentanoic acid

C15H20N4O4S — CID 120695414

IUPAC(2S)-2-[[2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)Cc1csc2nccn12)C(=O)O
InChIInChI=1S/C15H20N4O4S/c1-9(2)5-11(14(22)23)18-13(21)7-17-12(20)6-10-8-24-15-16-3-4-19(10)15/h3-4,8-9,11H,5-7H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t11-/m0/s1
InChIKeyIFXNJZWEQXCETM-NSHDSACASA-N
MW352.42 g/mol
LogP0.67
Rot. Bonds8

About (2S)-2-[[2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695414) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695414
Molecular FormulaC15H20N4O4S
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC Name(2S)-2-[[2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)Cc1csc2nccn12)C(=O)O
InChIInChI=1S/C15H20N4O4S/c1-9(2)5-11(14(22)23)18-13(21)7-17-12(20)6-10-8-24-15-16-3-4-19(10)15/h3-4,8-9,11H,5-7H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t11-/m0/s1
InChIKeyIFXNJZWEQXCETM-NSHDSACASA-N
XLogP0.67
TPSA112.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695778
(2S)-4-methyl-2-[[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
CID 120695655
(2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120694359
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871
(2S)-2-[[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695115
(2S)-4-methyl-2-[[2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120694502
(2S)-4-methyl-2-[[2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 119361200
(2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695239
(2S)-4-methyl-2-[[2-[(3-methylpyridine-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695622
(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-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
(2S)-4-methyl-2-[[2-(thiadiazole-5-carbonylamino)acetyl]amino]pentanoic acid
CID 120695799

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 120695414) is (2S)-2-[[2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)Cc1csc2nccn12)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is IFXNJZWEQXCETM-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N4O4S/c1-9(2)5-11(14(22)23)18-13(21)7-17-12(20)6-10-8-24-15-16-3-4-19(10)15/h3-4,8-9,11H,5-7H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 352.42 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-imidazo[2,1-b][1,3]thiazol-3-ylacetyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).