3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

C19H36N4O10S — CID 123643794

IUPAC3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCNC(=O)OCC(CSCC(N)C(=O)NCCOCCOCCOCCC(=O)O)OC(=O)NC
InChIInChI=1S/C19H36N4O10S/c1-21-18(27)32-11-14(33-19(28)22-2)12-34-13-15(20)17(26)23-4-6-30-8-10-31-9-7-29-5-3-16(24)25/h14-15H,3-13,20H2,1-2H3,(H,21,27)(H,22,28)(H,23,26)(H,24,25)
InChIKeyJIQROMMYVAOSNW-UHFFFAOYSA-N
MW512.58 g/mol
LogP-1.23
Rot. Bonds20

About 3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 123643794) has the molecular formula C19H36N4O10S and a molecular weight of 512.58 g/mol. Its IUPAC name is 3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID123643794
Molecular FormulaC19H36N4O10S
Molecular Weight512.58 g/mol
Exact Mass512.22
IUPAC Name3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCNC(=O)OCC(CSCC(N)C(=O)NCCOCCOCCOCCC(=O)O)OC(=O)NC
InChIInChI=1S/C19H36N4O10S/c1-21-18(27)32-11-14(33-19(28)22-2)12-34-13-15(20)17(26)23-4-6-30-8-10-31-9-7-29-5-3-16(24)25/h14-15H,3-13,20H2,1-2H3,(H,21,27)(H,22,28)(H,23,26)(H,24,25)
InChIKeyJIQROMMYVAOSNW-UHFFFAOYSA-N
XLogP-1.23
TPSA196.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 5-1.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate
CID 89435155
[2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate
CID 123740526
2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
CID 88591237
3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 171353758
4-amino-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoic acid
CID 64888561
4-amino-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoic acid
CID 64890122
2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
CID 89434926
3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 53476551
2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
CID 121440366
[(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfinyl-2-(methylcarbamoyloxy)propyl] N-methylcarbamate
CID 170035451
[3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid
CID 123581187
(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
CID 87307752

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 123643794) is 3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is CNC(=O)OCC(CSCC(N)C(=O)NCCOCCOCCOCCC(=O)O)OC(=O)NC.
What is the InChIKey of 3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is JIQROMMYVAOSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O10S/c1-21-18(27)32-11-14(33-19(28)22-2)12-34-13-15(20)17(26)23-4-6-30-8-10-31-9-7-29-5-3-16(24)25/h14-15H,3-13,20H2,1-2H3,(H,21,27)(H,22,28)(H,23,26)(H,24,25).
What are the key properties of 3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 512.58 g/mol, XLogP of -1.23, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 123643794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).