methyl (2S)-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(1,1,2,2-tetradeuterio-2-hydroxyethyl)sulfanylpropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C19H33N3O9S — CID 71749034

IUPACmethyl (2S)-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(1,1,2,2-tetradeuterio-2-hydroxyethyl)sulfanylpropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILES[2H]C([2H])(O)C([2H])([2H])SC[C@H](NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)NCC(=O)OC
InChIInChI=1S/C19H33N3O9S/c1-19(2,3)31-18(28)22-12(17(27)30-5)6-7-14(24)21-13(11-32-9-8-23)16(26)20-10-15(25)29-4/h12-13,23H,6-11H2,1-5H3,(H,20,26)(H,21,24)(H,22,28)/t12-,13-/m0/s1/i8D2,9D2
InChIKeyDUOKZZBSWKPLMY-JJRZKVRMSA-N
MW483.58 g/mol
LogP-0.67
Rot. Bonds13

About methyl (2S)-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(1,1,2,2-tetradeuterio-2-hydroxyethyl)sulfanylpropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

methyl (2S)-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(1,1,2,2-tetradeuterio-2-hydroxyethyl)sulfanylpropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 71749034) has the molecular formula C19H33N3O9S and a molecular weight of 483.58 g/mol. Its IUPAC name is methyl (2S)-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(1,1,2,2-tetradeuterio-2-hydroxyethyl)sulfanylpropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(1,1,2,2-tetradeuterio-2-hydroxyethyl)sulfanylpropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID71749034
Molecular FormulaC19H33N3O9S
Molecular Weight483.58 g/mol
Exact Mass483.22
IUPAC Namemethyl (2S)-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(1,1,2,2-tetradeuterio-2-hydroxyethyl)sulfanylpropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILES[2H]C([2H])(O)C([2H])([2H])SC[C@H](NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)NCC(=O)OC
InChIInChI=1S/C19H33N3O9S/c1-19(2,3)31-18(28)22-12(17(27)30-5)6-7-14(24)21-13(11-32-9-8-23)16(26)20-10-15(25)29-4/h12-13,23H,6-11H2,1-5H3,(H,20,26)(H,21,24)(H,22,28)/t12-,13-/m0/s1/i8D2,9D2
InChIKeyDUOKZZBSWKPLMY-JJRZKVRMSA-N
XLogP-0.67
TPSA169.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(1,1,2,2-tetradeuterio-2-hydroxyethyl)sulfanylpropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate with MolForge

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Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(prop-2-ynylamino)pentanoate
CID 102364781
methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 54307119
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 130272585
[5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
CID 138532286
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,4,4-trimethylpentan-2-ylamino)pentanoate
CID 166872348
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate
CID 163409805
methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate
CID 166903673
methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate
CID 143658864
methyl 5-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 85196754
methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 102583996

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(1,1,2,2-tetradeuterio-2-hydroxyethyl)sulfanylpropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of methyl (2S)-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(1,1,2,2-tetradeuterio-2-hydroxyethyl)sulfanylpropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 71749034) is methyl (2S)-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(1,1,2,2-tetradeuterio-2-hydroxyethyl)sulfanylpropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for methyl (2S)-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(1,1,2,2-tetradeuterio-2-hydroxyethyl)sulfanylpropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for methyl (2S)-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(1,1,2,2-tetradeuterio-2-hydroxyethyl)sulfanylpropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is [2H]C([2H])(O)C([2H])([2H])SC[C@H](NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)NCC(=O)OC.
What is the InChIKey of methyl (2S)-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(1,1,2,2-tetradeuterio-2-hydroxyethyl)sulfanylpropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is DUOKZZBSWKPLMY-JJRZKVRMSA-N. The full InChI is InChI=1S/C19H33N3O9S/c1-19(2,3)31-18(28)22-12(17(27)30-5)6-7-14(24)21-13(11-32-9-8-23)16(26)20-10-15(25)29-4/h12-13,23H,6-11H2,1-5H3,(H,20,26)(H,21,24)(H,22,28)/t12-,13-/m0/s1/i8D2,9D2.
What are the key properties of methyl (2S)-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(1,1,2,2-tetradeuterio-2-hydroxyethyl)sulfanylpropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
methyl (2S)-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(1,1,2,2-tetradeuterio-2-hydroxyethyl)sulfanylpropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 483.58 g/mol, XLogP of -0.67, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(1,1,2,2-tetradeuterio-2-hydroxyethyl)sulfanylpropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 71749034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).