chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate

C13H18ClNO4S — CID 165439016

IUPACchloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)OCCl
InChIInChI=1S/C13H18ClNO4S/c1-13(2,3)19-12(17)15-10(11(16)18-8-14)7-9-5-4-6-20-9/h4-6,10H,7-8H2,1-3H3,(H,15,17)/t10-/m0/s1
InChIKeyGWGTZQYQXUDKDY-JTQLQIEISA-N
MW319.81 g/mol
LogP2.92
Rot. Bonds5

About chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate

chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate (PubChem CID 165439016) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namechloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
PubChem CID165439016
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Namechloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)OCCl
InChIInChI=1S/C13H18ClNO4S/c1-13(2,3)19-12(17)15-10(11(16)18-8-14)7-9-5-4-6-20-9/h4-6,10H,7-8H2,1-3H3,(H,15,17)/t10-/m0/s1
InChIKeyGWGTZQYQXUDKDY-JTQLQIEISA-N
XLogP2.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
CID 138483385
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675
tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate
CID 70308526
tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid
CID 67871332
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986413
chloromethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986414
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 165439573
tert-butyl N-(3-amino-1-oxo-1-thiophen-2-ylpropan-2-yl)carbamate
CID 67508736
ethyl (2S)-2-[[(2S)-3-[3,5-bis(2-hydroxyethylsulfanyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-thiophen-2-ylpropanoate
CID 164855449
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate
CID 165439876
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 165439278
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid
CID 170881667

Frequently Asked Questions

What is the IUPAC name of chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate (CID 165439016) is chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate is CC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)OCCl.
What is the InChIKey of chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is GWGTZQYQXUDKDY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-13(2,3)19-12(17)15-10(11(16)18-8-14)7-9-5-4-6-20-9/h4-6,10H,7-8H2,1-3H3,(H,15,17)/t10-/m0/s1.
What are the key properties of chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate?
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 319.81 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 165439016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).