2-[(4S)-2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

C19H24N4O6S2 — CID 137452568

IUPAC2-[(4S)-2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)CC(=O)NCC2=N[C@H](c3nc(C(=O)O)cs3)CS2)CC1
InChIInChI=1S/C19H24N4O6S2/c1-18(2,3)29-17(28)23-19(4-5-19)12(24)6-13(25)20-7-14-21-10(8-30-14)15-22-11(9-31-15)16(26)27/h9-10H,4-8H2,1-3H3,(H,20,25)(H,23,28)(H,26,27)/t10-/m0/s1
InChIKeyRLDQIYWKWOPGML-JTQLQIEISA-N
MW468.56 g/mol
LogP2.16
Rot. Bonds8

About 2-[(4S)-2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

2-[(4S)-2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 137452568) has the molecular formula C19H24N4O6S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[(4S)-2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4S)-2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID137452568
Molecular FormulaC19H24N4O6S2
Molecular Weight468.56 g/mol
Exact Mass468.11
IUPAC Name2-[(4S)-2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)CC(=O)NCC2=N[C@H](c3nc(C(=O)O)cs3)CS2)CC1
InChIInChI=1S/C19H24N4O6S2/c1-18(2,3)29-17(28)23-19(4-5-19)12(24)6-13(25)20-7-14-21-10(8-30-14)15-22-11(9-31-15)16(26)27/h9-10H,4-8H2,1-3H3,(H,20,25)(H,23,28)(H,26,27)/t10-/m0/s1
InChIKeyRLDQIYWKWOPGML-JTQLQIEISA-N
XLogP2.16
TPSA147.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(4S)-2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4S)-2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 137452568) is 2-[(4S)-2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4S)-2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4S)-2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)CC(=O)NCC2=N[C@H](c3nc(C(=O)O)cs3)CS2)CC1.
What is the InChIKey of 2-[(4S)-2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RLDQIYWKWOPGML-JTQLQIEISA-N. The full InChI is InChI=1S/C19H24N4O6S2/c1-18(2,3)29-17(28)23-19(4-5-19)12(24)6-13(25)20-7-14-21-10(8-30-14)15-22-11(9-31-15)16(26)27/h9-10H,4-8H2,1-3H3,(H,20,25)(H,23,28)(H,26,27)/t10-/m0/s1.
What are the key properties of 2-[(4S)-2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
2-[(4S)-2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 468.56 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137452568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).