3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

C18H21N3O4S — CID 84555879

IUPAC3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1csc(NC(=O)Cc2ccccc2)n1)C(=O)O
InChIInChI=1S/C18H21N3O4S/c1-3-11(2)15(17(24)25)21-16(23)13-10-26-18(19-13)20-14(22)9-12-7-5-4-6-8-12/h4-8,10-11,15H,3,9H2,1-2H3,(H,21,23)(H,24,25)(H,19,20,22)
InChIKeyKERVXBNVMDXMIR-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.55
Rot. Bonds8

About 3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (PubChem CID 84555879) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
PubChem CID84555879
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1csc(NC(=O)Cc2ccccc2)n1)C(=O)O
InChIInChI=1S/C18H21N3O4S/c1-3-11(2)15(17(24)25)21-16(23)13-10-26-18(19-13)20-14(22)9-12-7-5-4-6-8-12/h4-8,10-11,15H,3,9H2,1-2H3,(H,21,23)(H,24,25)(H,19,20,22)
InChIKeyKERVXBNVMDXMIR-UHFFFAOYSA-N
XLogP2.55
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid with MolForge

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Related Compounds

N-(4-methyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84560120
2-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 84555961
N-(2-hydroxyethyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84555751
3-methyl-2-[[2-(3-methylbutanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 82033281
2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 16915429
(2S,3S)-3-methyl-2-(thiadiazole-4-carbonylamino)pentanoic acid
CID 65214443
2-[(2-phenylacetyl)amino]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 84555769
methyl 2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 84550709
N-(3,5-dimethoxyphenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84550844
(2R,3R)-3-methyl-2-(pyridine-2-carbonylamino)pentanoic acid
CID 30054086
(2R,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoic acid
CID 30054092
N-(4-acetylphenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84550613

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (CID 84555879) is 3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is CCC(C)C(NC(=O)c1csc(NC(=O)Cc2ccccc2)n1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The InChIKey is KERVXBNVMDXMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-3-11(2)15(17(24)25)21-16(23)13-10-26-18(19-13)20-14(22)9-12-7-5-4-6-8-12/h4-8,10-11,15H,3,9H2,1-2H3,(H,21,23)(H,24,25)(H,19,20,22).
What are the key properties of 3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 84555879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).