(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid

C26H47N3O7S — CID 14128697

IUPAC(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C26H47N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(30)28-20(26(35)36)16-17-23(31)29-21(19-37)25(34)27-18-24(32)33/h20-21,37H,2-19H2,1H3,(H,27,34)(H,28,30)(H,29,31)(H,32,33)(H,35,36)/t20-,21-/m0/s1
InChIKeyOPZUFCSODCAIIR-SFTDATJTSA-N
MW545.74 g/mol
LogP3.43
Rot. Bonds24

About (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid

(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 14128697) has the molecular formula C26H47N3O7S and a molecular weight of 545.74 g/mol. Its IUPAC name is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
PubChem CID14128697
Molecular FormulaC26H47N3O7S
Molecular Weight545.74 g/mol
Exact Mass545.31
IUPAC Name(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C26H47N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(30)28-20(26(35)36)16-17-23(31)29-21(19-37)25(34)27-18-24(32)33/h20-21,37H,2-19H2,1H3,(H,27,34)(H,28,30)(H,29,31)(H,32,33)(H,35,36)/t20-,21-/m0/s1
InChIKeyOPZUFCSODCAIIR-SFTDATJTSA-N
XLogP3.43
TPSA161.90 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.74
LogP ≤ 53.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 163263945
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(3-hydroxypropanoylamino)-5-oxopentanoic acid
CID 144756136
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid
CID 101117017
dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
CID 157493011
N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
CID 155935614
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 88845059
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid (CID 14128697) is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The InChIKey is OPZUFCSODCAIIR-SFTDATJTSA-N. The full InChI is InChI=1S/C26H47N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(30)28-20(26(35)36)16-17-23(31)29-21(19-37)25(34)27-18-24(32)33/h20-21,37H,2-19H2,1H3,(H,27,34)(H,28,30)(H,29,31)(H,32,33)(H,35,36)/t20-,21-/m0/s1.
What are the key properties of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 545.74 g/mol, XLogP of 3.43, 24 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 14128697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).