2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid

C14H22N2O4S — CID 106487757

IUPAC2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid
SMILESCCC(CNC(=O)OC(C)(C)C)(Cc1cscn1)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-5-14(11(17)18,6-10-7-21-9-16-10)8-15-12(19)20-13(2,3)4/h7,9H,5-6,8H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyVSDNIRICOWTTEH-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.69
Rot. Bonds6

About 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid

2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid (PubChem CID 106487757) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid.

Molecular Properties

Compound Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid
PubChem CID106487757
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid
SMILESCCC(CNC(=O)OC(C)(C)C)(Cc1cscn1)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-5-14(11(17)18,6-10-7-21-9-16-10)8-15-12(19)20-13(2,3)4/h7,9H,5-6,8H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyVSDNIRICOWTTEH-UHFFFAOYSA-N
XLogP2.69
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic 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
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 7020917
2-(methoxymethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 106487684
tert-butyl N-[2-(1,3-thiazol-4-ylmethylamino)propyl]carbamate
CID 103389967
tert-butyl N-[3-methyl-1-oxo-1-[2-(1,3-thiazol-4-yl)ethylamino]pentan-2-yl]carbamate
CID 110422808
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride
CID 156702107
2-amino-3,3-dimethyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 68831374
2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 106490223
2-(aminomethyl)-2-ethyl-N-[2-(1,3-thiazol-4-yl)ethyl]butanamide
CID 115432547
tert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
CID 57252650
tert-butyl N-[3-[2-(1,3-thiazol-4-yl)ethylamino]cyclobutyl]carbamate
CID 80562083
2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
CID 154944606

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid?
The IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid (CID 106487757) is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid.
What is the SMILES notation for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid?
The canonical SMILES for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid is CCC(CNC(=O)OC(C)(C)C)(Cc1cscn1)C(=O)O.
What is the InChIKey of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid?
The InChIKey is VSDNIRICOWTTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-5-14(11(17)18,6-10-7-21-9-16-10)8-15-12(19)20-13(2,3)4/h7,9H,5-6,8H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid?
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid has a molecular weight of 314.41 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid is sourced from PubChem (CID 106487757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).