2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid

C47H86N4O11S — CID 54021666

IUPAC2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CSCCC(=O)N[C@@H](N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C47H86N4O11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-43(56)61-36-38(62-44(57)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-63-34-33-40(52)51-45(48)46(58)49-35-41(53)50-39(47(59)60)31-32-42(54)55/h38-39,45H,3-37,48H2,1-2H3,(H,49,58)(H,50,53)(H,51,52)(H,54,55)(H,59,60)/t38-,39?,45-/m1/s1
InChIKeyKZIMOWICUYGZHQ-OPYYWWDYSA-N
MW915.29 g/mol
LogP8.48
Rot. Bonds45

About 2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid

2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 54021666) has the molecular formula C47H86N4O11S and a molecular weight of 915.29 g/mol. Its IUPAC name is 2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid
PubChem CID54021666
Molecular FormulaC47H86N4O11S
Molecular Weight915.29 g/mol
Exact Mass914.60
IUPAC Name2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CSCCC(=O)N[C@@H](N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C47H86N4O11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-43(56)61-36-38(62-44(57)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-63-34-33-40(52)51-45(48)46(58)49-35-41(53)50-39(47(59)60)31-32-42(54)55/h38-39,45H,3-37,48H2,1-2H3,(H,49,58)(H,50,53)(H,51,52)(H,54,55)(H,59,60)/t38-,39?,45-/m1/s1
InChIKeyKZIMOWICUYGZHQ-OPYYWWDYSA-N
XLogP8.48
TPSA240.52 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds45
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500915.29
LogP ≤ 58.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 10486302
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-[(2R)-3-hexadecanoyloxy-2-hexanoyloxypropyl]sulfanylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 10056377
(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826109
(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
CID 57112245
(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid
CID 139667927
(2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 56633677
(2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 88798870
2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
CID 175343554
[(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate
CID 56851450
(4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid
CID 130294945
2-[2-[[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoylamino]acetic acid
CID 90740190
3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 53476551

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid (CID 54021666) is 2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid is CCCCCCCCCCCCCCCC(=O)OC[C@H](CSCCC(=O)N[C@@H](N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid?
The InChIKey is KZIMOWICUYGZHQ-OPYYWWDYSA-N. The full InChI is InChI=1S/C47H86N4O11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-43(56)61-36-38(62-44(57)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-63-34-33-40(52)51-45(48)46(58)49-35-41(53)50-39(47(59)60)31-32-42(54)55/h38-39,45H,3-37,48H2,1-2H3,(H,49,58)(H,50,53)(H,51,52)(H,54,55)(H,59,60)/t38-,39?,45-/m1/s1.
What are the key properties of 2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid?
2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 915.29 g/mol, XLogP of 8.48, 45 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2R)-2-amino-2-[3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoylamino]acetyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 54021666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).