methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate

C13H19NO4S — CID 59745629

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1cccs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4S/c1-13(2,3)18-12(16)14-10(11(15)17-4)8-9-6-5-7-19-9/h5-7,10H,8H2,1-4H3,(H,14,16)/t10-/m1/s1
InChIKeyCNQBHWNLLURGHK-SNVBAGLBSA-N
MW285.37 g/mol
LogP2.36
Rot. Bonds4

About methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate (PubChem CID 59745629) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
PubChem CID59745629
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1cccs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4S/c1-13(2,3)18-12(16)14-10(11(15)17-4)8-9-6-5-7-19-9/h5-7,10H,8H2,1-4H3,(H,14,16)/t10-/m1/s1
InChIKeyCNQBHWNLLURGHK-SNVBAGLBSA-N
XLogP2.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(thiophen-2-yl)ethyl]carbamate
CID 11716536
3-(Thien-2-yl)-L-alanine, N-BOC protected
CID 2734484
2-(((Tert-butoxy)carbonyl)amino)-2-(thiophen-2-yl)acetic acid
CID 15591778
2-(((Tert-butoxy)carbonyl)amino)-3-(thiophen-3-yl)propanoic acid
CID 4427602
Methyl 2-amino-3-(thiophen-2-yl)propanoate hydrochloride
CID 67438693
Tert-butyl 2-amino-3-(thiophen-2-yl)propanoate
CID 83226124
Methyl 2-acetamido-3-thiophen-2-ylpropanoate
CID 14460613
(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(thiophen-2-yl)butanoic acid
CID 2761683
2-(((Tert-butoxy)carbonyl)amino)-4-oxo-4-(thiophen-2-yl)butanoic acid
CID 78091431
N-Boc-beta-(2-thienyl)-DL-alanine
CID 5035100
Boc-D-2-thienylalanine
CID 7017898
methyl (2S)-2-acetamido-3-thiophen-2-ylpropanoate
CID 10868026

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate (CID 59745629) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate is COC(=O)[C@@H](Cc1cccs1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is CNQBHWNLLURGHK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-13(2,3)18-12(16)14-10(11(15)17-4)8-9-6-5-7-19-9/h5-7,10H,8H2,1-4H3,(H,14,16)/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 285.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 59745629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).