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

C10H12N2O5S — CID 65199703

IUPAC2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid
SMILESCc1nc(C(=O)NC(CCC(=O)O)C(=O)O)cs1
InChIInChI=1S/C10H12N2O5S/c1-5-11-7(4-18-5)9(15)12-6(10(16)17)2-3-8(13)14/h4,6H,2-3H2,1H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyJIHJIPKMQQLPHK-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.50
Rot. Bonds6

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

2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid (PubChem CID 65199703) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid
PubChem CID65199703
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Name2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid
SMILESCc1nc(C(=O)NC(CCC(=O)O)C(=O)O)cs1
InChIInChI=1S/C10H12N2O5S/c1-5-11-7(4-18-5)9(15)12-6(10(16)17)2-3-8(13)14/h4,6H,2-3H2,1H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyJIHJIPKMQQLPHK-UHFFFAOYSA-N
XLogP0.50
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid
CID 65199559
4-methyl-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199945
2-[[2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanedioic acid
CID 84555720
2-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-hydroxybutanoic acid
CID 61243283
4-methyl-5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 82684188
4-methyl-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 65199664
(3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 97328202
(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]pentanedioic acid
CID 61152011
(2R)-5-amino-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-5-oxopentanoic acid
CID 107830223
N-(4-hydroxybutan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide
CID 81048571
(2S)-2-(1,2,5-thiadiazole-3-carbonylamino)pentanedioic acid
CID 61153025
4-[2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]heptanoic acid
CID 65199713

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid?
The IUPAC name of 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid (CID 65199703) is 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid is Cc1nc(C(=O)NC(CCC(=O)O)C(=O)O)cs1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid?
The InChIKey is JIHJIPKMQQLPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-5-11-7(4-18-5)9(15)12-6(10(16)17)2-3-8(13)14/h4,6H,2-3H2,1H3,(H,12,15)(H,13,14)(H,16,17).
What are the key properties of 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid?
2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid has a molecular weight of 272.28 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 65199703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).