4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoic acid

C10H15N3O3S2 — CID 43250453

IUPAC4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoic acid
SMILESCc1nc(N)sc1SCC(=O)NCCCC(=O)O
InChIInChI=1S/C10H15N3O3S2/c1-6-9(18-10(11)13-6)17-5-7(14)12-4-2-3-8(15)16/h2-5H2,1H3,(H2,11,13)(H,12,14)(H,15,16)
InChIKeySCBXRQPYCGKFOW-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.11
Rot. Bonds7

About 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoic acid

4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoic acid (PubChem CID 43250453) has the molecular formula C10H15N3O3S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoic acid
PubChem CID43250453
Molecular FormulaC10H15N3O3S2
Molecular Weight289.38 g/mol
Exact Mass289.06
IUPAC Name4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoic acid
SMILESCc1nc(N)sc1SCC(=O)NCCCC(=O)O
InChIInChI=1S/C10H15N3O3S2/c1-6-9(18-10(11)13-6)17-5-7(14)12-4-2-3-8(15)16/h2-5H2,1H3,(H2,11,13)(H,12,14)(H,15,16)
InChIKeySCBXRQPYCGKFOW-UHFFFAOYSA-N
XLogP1.11
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoic acid with MolForge

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Related Compounds

methyl 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoate
CID 43250665
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 43250430
ethyl N-[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]carbamate
CID 43250606
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 43250576
ethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetate
CID 24705602
3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-N-phenylpropanamide
CID 43250458
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 43250244
6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid
CID 43091712
7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079
4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid
CID 43304528
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-butylacetamide
CID 4805002
4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]butanoic acid
CID 62794653

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoic acid (CID 43250453) is 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoic acid is Cc1nc(N)sc1SCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoic acid?
The InChIKey is SCBXRQPYCGKFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S2/c1-6-9(18-10(11)13-6)17-5-7(14)12-4-2-3-8(15)16/h2-5H2,1H3,(H2,11,13)(H,12,14)(H,15,16).
What are the key properties of 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoic acid?
4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoic acid has a molecular weight of 289.38 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 43250453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).