2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid

C22H28N4O5S — CID 163919914

IUPAC2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid
SMILESCc1ccc(NCNc2nc(CN(CC(=O)O)CC(=O)O)cs2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C22H28N4O5S/c1-14-6-7-18(17(8-14)21(31)15-4-2-3-5-15)23-13-24-22-25-16(12-32-22)9-26(10-19(27)28)11-20(29)30/h6-8,12,15,23H,2-5,9-11,13H2,1H3,(H,24,25)(H,27,28)(H,29,30)
InChIKeyQZNSLTJXOXCZIS-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.28
Rot. Bonds12

About 2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid

2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid (PubChem CID 163919914) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid
PubChem CID163919914
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid
SMILESCc1ccc(NCNc2nc(CN(CC(=O)O)CC(=O)O)cs2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C22H28N4O5S/c1-14-6-7-18(17(8-14)21(31)15-4-2-3-5-15)23-13-24-22-25-16(12-32-22)9-26(10-19(27)28)11-20(29)30/h6-8,12,15,23H,2-5,9-11,13H2,1H3,(H,24,25)(H,27,28)(H,29,30)
InChIKeyQZNSLTJXOXCZIS-UHFFFAOYSA-N
XLogP3.28
TPSA131.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid (CID 163919914) is 2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid is Cc1ccc(NCNc2nc(CN(CC(=O)O)CC(=O)O)cs2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid?
The InChIKey is QZNSLTJXOXCZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-14-6-7-18(17(8-14)21(31)15-4-2-3-5-15)23-13-24-22-25-16(12-32-22)9-26(10-19(27)28)11-20(29)30/h6-8,12,15,23H,2-5,9-11,13H2,1H3,(H,24,25)(H,27,28)(H,29,30).
What are the key properties of 2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid?
2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid has a molecular weight of 460.56 g/mol, XLogP of 3.28, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid is sourced from PubChem (CID 163919914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).