(4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid

C39H75NO5 — CID 87920099

IUPAC(4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)OC(CCCCCC)(CCCCCC)CCCCCCCCC
InChIInChI=1S/C39H75NO5/c1-5-9-13-17-19-20-21-23-25-29-36(41)40-35(30-31-37(42)43)38(44)45-39(32-26-15-11-7-3,33-27-16-12-8-4)34-28-24-22-18-14-10-6-2/h35H,5-34H2,1-4H3,(H,40,41)(H,42,43)/t35-/m0/s1
InChIKeyMLJPIMMARVFWER-DHUJRADRSA-N
MW638.03 g/mol
LogP11.62
Rot. Bonds34

About (4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid

(4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid (PubChem CID 87920099) has the molecular formula C39H75NO5 and a molecular weight of 638.03 g/mol. Its IUPAC name is (4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid
PubChem CID87920099
Molecular FormulaC39H75NO5
Molecular Weight638.03 g/mol
Exact Mass637.56
IUPAC Name(4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)OC(CCCCCC)(CCCCCC)CCCCCCCCC
InChIInChI=1S/C39H75NO5/c1-5-9-13-17-19-20-21-23-25-29-36(41)40-35(30-31-37(42)43)38(44)45-39(32-26-15-11-7-3,33-27-16-12-8-4)34-28-24-22-18-14-10-6-2/h35H,5-34H2,1-4H3,(H,40,41)(H,42,43)/t35-/m0/s1
InChIKeyMLJPIMMARVFWER-DHUJRADRSA-N
XLogP11.62
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.03
LogP ≤ 511.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797
6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 177324906
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 141377961
(4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid
CID 141331850
5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 174631288
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid (CID 87920099) is (4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid is CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)OC(CCCCCC)(CCCCCC)CCCCCCCCC.
What is the InChIKey of (4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid?
The InChIKey is MLJPIMMARVFWER-DHUJRADRSA-N. The full InChI is InChI=1S/C39H75NO5/c1-5-9-13-17-19-20-21-23-25-29-36(41)40-35(30-31-37(42)43)38(44)45-39(32-26-15-11-7-3,33-27-16-12-8-4)34-28-24-22-18-14-10-6-2/h35H,5-34H2,1-4H3,(H,40,41)(H,42,43)/t35-/m0/s1.
What are the key properties of (4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid?
(4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid has a molecular weight of 638.03 g/mol, XLogP of 11.62, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid is sourced from PubChem (CID 87920099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).