methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetate

C11H20N2O5S — CID 14334556

IUPACmethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O5S/c1-11(2,3)18-10(16)13-7(6-19)9(15)12-5-8(14)17-4/h7,19H,5-6H2,1-4H3,(H,12,15)(H,13,16)/t7-/m0/s1
InChIKeyUEWUYRCICTUPSQ-ZETCQYMHSA-N
MW292.36 g/mol
LogP0.10
Rot. Bonds5

About methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetate

methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetate (PubChem CID 14334556) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetate
PubChem CID14334556
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Namemethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O5S/c1-11(2,3)18-10(16)13-7(6-19)9(15)12-5-8(14)17-4/h7,19H,5-6H2,1-4H3,(H,12,15)(H,13,16)/t7-/m0/s1
InChIKeyUEWUYRCICTUPSQ-ZETCQYMHSA-N
XLogP0.10
TPSA93.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetate with MolForge

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Related Compounds

Methyl 2-(((tert-butoxy)carbonyl)amino)-3-sulfanylpropanoate
CID 4399784
L-Cysteine, N-acetyl-, propylcarbamate (ester)
CID 3046208
S-(2-acetamidoethyl) 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethanethioate
CID 44565191
S-(2-acetamidoethyl) 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethanethioate
CID 44565192
tert-Butyloxycarbonyl-alanyl-aminoisobutyryl-alanyl methyl ester
CID 194429
N,N'-Di-Boc-(L)-cystine-dimethyl Ester
CID 11145091
N-[t-Butoxycarbonyl]-l-cystine methyl ester
CID 546490
N-Boc-L-cysteine ethyl ester
CID 7068955
N-(tert-Butoxycarbonyl)-L-cysteine methyl ester
CID 10977409
N-(Tert-butoxycarbonyl)-L-methionyl-L-alanine methyl ester
CID 45049922
S,S'-bis(tert-butyloxycarbonyl-cysteinylalanine methyl ester)
CID 5492455
Boc-Val-Cys(SCF3)-OMe
CID 177855296

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetate (CID 14334556) is methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](CS)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetate?
The InChIKey is UEWUYRCICTUPSQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-11(2,3)18-10(16)13-7(6-19)9(15)12-5-8(14)17-4/h7,19H,5-6H2,1-4H3,(H,12,15)(H,13,16)/t7-/m0/s1.
What are the key properties of methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetate?
methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetate has a molecular weight of 292.36 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetate is sourced from PubChem (CID 14334556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).