3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H22ClN3O4S — CID 170880622

IUPAC3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1sc(N2CCCC2)nc1Cl)C(=O)O
InChIInChI=1S/C15H22ClN3O4S/c1-15(2,3)23-14(22)17-9(12(20)21)8-10-11(16)18-13(24-10)19-6-4-5-7-19/h9H,4-8H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyVCJCKFDYPHPDMA-UHFFFAOYSA-N
MW375.88 g/mol
LogP2.92
Rot. Bonds5

About 3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880622) has the molecular formula C15H22ClN3O4S and a molecular weight of 375.88 g/mol. Its IUPAC name is 3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880622
Molecular FormulaC15H22ClN3O4S
Molecular Weight375.88 g/mol
Exact Mass375.10
IUPAC Name3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1sc(N2CCCC2)nc1Cl)C(=O)O
InChIInChI=1S/C15H22ClN3O4S/c1-15(2,3)23-14(22)17-9(12(20)21)8-10-11(16)18-13(24-10)19-6-4-5-7-19/h9H,4-8H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyVCJCKFDYPHPDMA-UHFFFAOYSA-N
XLogP2.92
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880881
3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881326
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881208
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-piperidin-1-ylbutanoic acid
CID 139534274
3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881683
3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163143488
(2S)-3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 121233378
3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881365
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrrolidin-1-ylpentanoic acid
CID 146596654
3-(2,5-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881368
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid
CID 155905064
3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880976

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880622) is 3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1sc(N2CCCC2)nc1Cl)C(=O)O.
What is the InChIKey of 3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is VCJCKFDYPHPDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O4S/c1-15(2,3)23-14(22)17-9(12(20)21)8-10-11(16)18-13(24-10)19-6-4-5-7-19/h9H,4-8H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 375.88 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).