methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate

C13H24N2O5S — CID 10853150

IUPACmethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O5S/c1-13(2,3)20-12(18)15-9(6-7-21-5)11(17)14-8-10(16)19-4/h9H,6-8H2,1-5H3,(H,14,17)(H,15,18)/t9-/m0/s1
InChIKeyMCNJPKDIMSOGTM-VIFPVBQESA-N
MW320.41 g/mol
LogP0.92
Rot. Bonds7

About methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate

methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate (PubChem CID 10853150) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate
PubChem CID10853150
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Namemethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O5S/c1-13(2,3)20-12(18)15-9(6-7-21-5)11(17)14-8-10(16)19-4/h9H,6-8H2,1-5H3,(H,14,17)(H,15,18)/t9-/m0/s1
InChIKeyMCNJPKDIMSOGTM-VIFPVBQESA-N
XLogP0.92
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-(methylsulfanyl)propyl]carbamate
CID 11709032
H-Met-gly-gly-OH
CID 7019095
Methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate
CID 3128470
H-Gly-met-gly-OH
CID 7021812
tert-butyl N-[(1S)-1-(hydroxycarbamoyl)-3-(methylsulfanyl)propyl]carbamate
CID 44344516
N-formyl-L-methionyl-L-alaninate
CID 1771172
tert-butyl 2-[[(4R)-2-oxothiazolidine-4-carbonyl]amino]acetate
CID 477574
ethyl (2S)-2-[(2S)-2-aminopropanamido]-4-(methylsulfanyl)butanoate
CID 44390844
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-butyl (2R)-3-methylsulfanyl-2-(propanoylamino)propanoate
CID 145990604
(2S)-2-{[(2S)-2-azaniumyl-4-(methylsulfanyl)butanoyl]amino}propanoate
CID 7009580

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate (CID 10853150) is methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate?
The InChIKey is MCNJPKDIMSOGTM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-13(2,3)20-12(18)15-9(6-7-21-5)11(17)14-8-10(16)19-4/h9H,6-8H2,1-5H3,(H,14,17)(H,15,18)/t9-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate?
methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate has a molecular weight of 320.41 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate is sourced from PubChem (CID 10853150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).