(4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C15H17N3O4S2 — CID 158032474

IUPAC(4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCC1(C(=O)CC(=O)NCc2nc(C3=N[C@H](C(=O)O)CS3)cs2)CC1
InChIInChI=1S/C15H17N3O4S2/c1-15(2-3-15)10(19)4-11(20)16-5-12-17-8(6-23-12)13-18-9(7-24-13)14(21)22/h6,9H,2-5,7H2,1H3,(H,16,20)(H,21,22)/t9-/m0/s1
InChIKeyIFCZOMMECCCWPU-VIFPVBQESA-N
MW367.45 g/mol
LogP1.47
Rot. Bonds7

About (4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 158032474) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID158032474
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Name(4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCC1(C(=O)CC(=O)NCc2nc(C3=N[C@H](C(=O)O)CS3)cs2)CC1
InChIInChI=1S/C15H17N3O4S2/c1-15(2-3-15)10(19)4-11(20)16-5-12-17-8(6-23-12)13-18-9(7-24-13)14(21)22/h6,9H,2-5,7H2,1H3,(H,16,20)(H,21,22)/t9-/m0/s1
InChIKeyIFCZOMMECCCWPU-VIFPVBQESA-N
XLogP1.47
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[(4-methylpiperidine-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381291
(4R)-2-[2-[5-[1-[[(6S,9R)-9-acetamido-6-methyl-3,8,11-trioxododecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 159149296
2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527099
[5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate
CID 91180235
2-[[[2-[1-(methylamino)cyclohexyl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381478
2-[(cyclopent-3-ene-1-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380657
2-[[(2-cyclopentyloxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244819
methyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylate
CID 70260133
2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 113475823
2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[3-[1-[[(2Z)-2-[(3S)-3-methylcyclopentylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide
CID 158964368
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
methyl 2-[[(2-methoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 110460512

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 158032474) is (4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CC1(C(=O)CC(=O)NCc2nc(C3=N[C@H](C(=O)O)CS3)cs2)CC1.
What is the InChIKey of (4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is IFCZOMMECCCWPU-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-15(2-3-15)10(19)4-11(20)16-5-12-17-8(6-23-12)13-18-9(7-24-13)14(21)22/h6,9H,2-5,7H2,1H3,(H,16,20)(H,21,22)/t9-/m0/s1.
What are the key properties of (4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158032474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).