diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate

C18H33NO6S — CID 122222240

IUPACdiethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](C)[C@H](CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO6S/c1-8-23-15(20)14(16(21)24-9-2)12(3)13(10-11-26-7)19-17(22)25-18(4,5)6/h12-14H,8-11H2,1-7H3,(H,19,22)/t12-,13-/m0/s1
InChIKeyNZACEGWJURTPSV-STQMWFEESA-N
MW391.53 g/mol
LogP3.01
Rot. Bonds10

About diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate

diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate (PubChem CID 122222240) has the molecular formula C18H33NO6S and a molecular weight of 391.53 g/mol. Its IUPAC name is diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate
PubChem CID122222240
Molecular FormulaC18H33NO6S
Molecular Weight391.53 g/mol
Exact Mass391.20
IUPAC Namediethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](C)[C@H](CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO6S/c1-8-23-15(20)14(16(21)24-9-2)12(3)13(10-11-26-7)19-17(22)25-18(4,5)6/h12-14H,8-11H2,1-7H3,(H,19,22)/t12-,13-/m0/s1
InChIKeyNZACEGWJURTPSV-STQMWFEESA-N
XLogP3.01
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate with MolForge

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Launch Full Analysis

Related Compounds

7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid
CID 135149085
methyl (3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoate
CID 91551587
ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22662602
tert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate
CID 130004276
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 131217550
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate
CID 57363973
tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate
CID 23243729
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate
CID 86308295

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate (CID 122222240) is diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](C)[C@H](CCSC)NC(=O)OC(C)(C)C.
What is the InChIKey of diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate?
The InChIKey is NZACEGWJURTPSV-STQMWFEESA-N. The full InChI is InChI=1S/C18H33NO6S/c1-8-23-15(20)14(16(21)24-9-2)12(3)13(10-11-26-7)19-17(22)25-18(4,5)6/h12-14H,8-11H2,1-7H3,(H,19,22)/t12-,13-/m0/s1.
What are the key properties of diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate?
diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate has a molecular weight of 391.53 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate is sourced from PubChem (CID 122222240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).