2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid

C16H24N2O4S — CID 106490223

IUPAC2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCC(C)(C)OC(=O)NCC(Cc1nccs1)(CC1CC1)C(=O)O
InChIInChI=1S/C16H24N2O4S/c1-15(2,3)22-14(21)18-10-16(13(19)20,8-11-4-5-11)9-12-17-6-7-23-12/h6-7,11H,4-5,8-10H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyZETMLJCEYUHRIJ-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.08
Rot. Bonds7

About 2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid

2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 106490223) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID106490223
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCC(C)(C)OC(=O)NCC(Cc1nccs1)(CC1CC1)C(=O)O
InChIInChI=1S/C16H24N2O4S/c1-15(2,3)22-14(21)18-10-16(13(19)20,8-11-4-5-11)9-12-17-6-7-23-12/h6-7,11H,4-5,8-10H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyZETMLJCEYUHRIJ-UHFFFAOYSA-N
XLogP3.08
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid with MolForge

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Related Compounds

2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-4-yl)propanoic acid
CID 106490246
2,2-bis(cyclopropylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106490227
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate
CID 106489927
tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamate
CID 106508229
2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 106490219
2-(cyclobutylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 106488417
2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
CID 106490226
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid
CID 106488403
tert-butyl N-[[1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-4-yl]methyl]carbamate
CID 71632474
tert-butyl N-[3-(1,3-thiazol-2-yl)prop-2-enyl]carbamate
CID 169466870
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 106487757
tert-butyl N-[2-(1,3-thiazol-2-ylamino)ethyl]carbamate
CID 115595638

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 106490223) is 2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid is CC(C)(C)OC(=O)NCC(Cc1nccs1)(CC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is ZETMLJCEYUHRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-15(2,3)22-14(21)18-10-16(13(19)20,8-11-4-5-11)9-12-17-6-7-23-12/h6-7,11H,4-5,8-10H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid?
2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 340.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 106490223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).