N,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid

C20H40N2O5S — CID 23649998

IUPACN,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)S)C(=O)OC(C)(C)C.CCN(CC)CC
InChIInChI=1S/C14H25NO5S.C6H15N/c1-13(2,3)19-11(17)9(7-8-10(16)21)15-12(18)20-14(4,5)6;1-4-7(5-2)6-3/h9H,7-8H2,1-6H3,(H,15,18)(H,16,21);4-6H2,1-3H3/t9-;/m0./s1
InChIKeyALYQFBJWHIRJGN-FVGYRXGTSA-N
MW420.62 g/mol
LogP3.81
Rot. Bonds8

About N,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid

N,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid (PubChem CID 23649998) has the molecular formula C20H40N2O5S and a molecular weight of 420.62 g/mol. Its IUPAC name is N,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid.

Molecular Properties

Compound NameN,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
PubChem CID23649998
Molecular FormulaC20H40N2O5S
Molecular Weight420.62 g/mol
Exact Mass420.27
IUPAC NameN,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)S)C(=O)OC(C)(C)C.CCN(CC)CC
InChIInChI=1S/C14H25NO5S.C6H15N/c1-13(2,3)19-11(17)9(7-8-10(16)21)15-12(18)20-14(4,5)6;1-4-7(5-2)6-3/h9H,7-8H2,1-6H3,(H,15,18)(H,16,21);4-6H2,1-3H3/t9-;/m0./s1
InChIKeyALYQFBJWHIRJGN-FVGYRXGTSA-N
XLogP3.81
TPSA84.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl (2S)-5-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 11244915
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
tert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 58350179
tert-butyl 4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87440029
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
(2S)-4-(diethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 95298292
5-O-(2-acetamidoethyl) 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 88935058
tert-butyl (2S)-5-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 161344823
1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 89377017

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid?
The IUPAC name of N,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid (CID 23649998) is N,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid.
What is the SMILES notation for N,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid?
The canonical SMILES for N,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid is CC(C)(C)OC(=O)N[C@@H](CCC(=O)S)C(=O)OC(C)(C)C.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid?
The InChIKey is ALYQFBJWHIRJGN-FVGYRXGTSA-N. The full InChI is InChI=1S/C14H25NO5S.C6H15N/c1-13(2,3)19-11(17)9(7-8-10(16)21)15-12(18)20-14(4,5)6;1-4-7(5-2)6-3/h9H,7-8H2,1-6H3,(H,15,18)(H,16,21);4-6H2,1-3H3/t9-;/m0./s1.
What are the key properties of N,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid?
N,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid has a molecular weight of 420.62 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid is sourced from PubChem (CID 23649998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).