(2S)-2-amino-8,11-dioxo-11-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]undecanoic acid;N-ethylhexadecanamide;sulfane

C39H79N3O8S — CID 159424586

IUPAC(2S)-2-amino-8,11-dioxo-11-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]undecanoic acid;N-ethylhexadecanamide;sulfane
SMILESCCCCCCCCCCCCCCCC(=O)NCC.CCCOCCOCCOCCCNC(=O)CCC(=O)CCCCC[C@H](N)C(=O)O.S
InChIInChI=1S/C21H40N2O7.C18H37NO.H2S/c1-2-12-28-14-16-30-17-15-29-13-6-11-23-20(25)10-9-18(24)7-4-3-5-8-19(22)21(26)27;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19-4-2;/h19H,2-17,22H2,1H3,(H,23,25)(H,26,27);3-17H2,1-2H3,(H,19,20);1H2/t19-;;/m0../s1
InChIKeyLQENUTWJLZSGTP-TXEPZDRESA-N
MW750.14 g/mol
LogP7.38
Rot. Bonds37

About (2S)-2-amino-8,11-dioxo-11-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]undecanoic acid;N-ethylhexadecanamide;sulfane

(2S)-2-amino-8,11-dioxo-11-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]undecanoic acid;N-ethylhexadecanamide;sulfane (PubChem CID 159424586) has the molecular formula C39H79N3O8S and a molecular weight of 750.14 g/mol. Its IUPAC name is (2S)-2-amino-8,11-dioxo-11-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]undecanoic acid;N-ethylhexadecanamide;sulfane.

Molecular Properties

Compound Name(2S)-2-amino-8,11-dioxo-11-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]undecanoic acid;N-ethylhexadecanamide;sulfane
PubChem CID159424586
Molecular FormulaC39H79N3O8S
Molecular Weight750.14 g/mol
Exact Mass749.56
IUPAC Name(2S)-2-amino-8,11-dioxo-11-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]undecanoic acid;N-ethylhexadecanamide;sulfane
SMILESCCCCCCCCCCCCCCCC(=O)NCC.CCCOCCOCCOCCCNC(=O)CCC(=O)CCCCC[C@H](N)C(=O)O.S
InChIInChI=1S/C21H40N2O7.C18H37NO.H2S/c1-2-12-28-14-16-30-17-15-29-13-6-11-23-20(25)10-9-18(24)7-4-3-5-8-19(22)21(26)27;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19-4-2;/h19H,2-17,22H2,1H3,(H,23,25)(H,26,27);3-17H2,1-2H3,(H,19,20);1H2/t19-;;/m0../s1
InChIKeyLQENUTWJLZSGTP-TXEPZDRESA-N
XLogP7.38
TPSA166.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.14
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
(2S)-2-amino-10-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-carboxy-7-(hexadecanoylamino)-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-oxodecanoic acid
CID 159102576
(2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide
CID 87995188
(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid
CID 158626288
16-[2-[2-[2-[2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 88854721
(2S)-2-(hexadecanoylamino)-5-[3-[2-[2-[3-[(5-methyl-4-oxohexanoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 118581132
decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate
CID 54276996
4-amino-N-(3-propoxypropyl)pentanamide
CID 82942655
N-[3-(2-aminoethoxy)propyl]dodecanamide
CID 106307810
20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid
CID 148745233
N'-(3-butoxypropyl)-N-heptylbutanediamide
CID 5116303

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-8,11-dioxo-11-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]undecanoic acid;N-ethylhexadecanamide;sulfane?
The IUPAC name of (2S)-2-amino-8,11-dioxo-11-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]undecanoic acid;N-ethylhexadecanamide;sulfane (CID 159424586) is (2S)-2-amino-8,11-dioxo-11-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]undecanoic acid;N-ethylhexadecanamide;sulfane.
What is the SMILES notation for (2S)-2-amino-8,11-dioxo-11-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]undecanoic acid;N-ethylhexadecanamide;sulfane?
The canonical SMILES for (2S)-2-amino-8,11-dioxo-11-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]undecanoic acid;N-ethylhexadecanamide;sulfane is CCCCCCCCCCCCCCCC(=O)NCC.CCCOCCOCCOCCCNC(=O)CCC(=O)CCCCC[C@H](N)C(=O)O.S.
What is the InChIKey of (2S)-2-amino-8,11-dioxo-11-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]undecanoic acid;N-ethylhexadecanamide;sulfane?
The InChIKey is LQENUTWJLZSGTP-TXEPZDRESA-N. The full InChI is InChI=1S/C21H40N2O7.C18H37NO.H2S/c1-2-12-28-14-16-30-17-15-29-13-6-11-23-20(25)10-9-18(24)7-4-3-5-8-19(22)21(26)27;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19-4-2;/h19H,2-17,22H2,1H3,(H,23,25)(H,26,27);3-17H2,1-2H3,(H,19,20);1H2/t19-;;/m0../s1.
What are the key properties of (2S)-2-amino-8,11-dioxo-11-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]undecanoic acid;N-ethylhexadecanamide;sulfane?
(2S)-2-amino-8,11-dioxo-11-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]undecanoic acid;N-ethylhexadecanamide;sulfane has a molecular weight of 750.14 g/mol, XLogP of 7.38, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-8,11-dioxo-11-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]undecanoic acid;N-ethylhexadecanamide;sulfane is sourced from PubChem (CID 159424586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).