(4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C37H72NO9P — CID 59180738

IUPAC(4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C37H72NO9P/c1-5-6-7-8-9-10-17-20-23-26-31-45-48(43,44)46-32-27-24-21-18-15-13-11-12-14-16-19-22-25-28-34(39)38-33(29-30-35(40)41)36(42)47-37(2,3)4/h33H,5-32H2,1-4H3,(H,38,39)(H,40,41)(H,43,44)/t33-/m0/s1
InChIKeyZZOPNMUXKNBEOE-XIFFEERXSA-N
MW705.96 g/mol
LogP10.19
Rot. Bonds34

About (4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 59180738) has the molecular formula C37H72NO9P and a molecular weight of 705.96 g/mol. Its IUPAC name is (4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID59180738
Molecular FormulaC37H72NO9P
Molecular Weight705.96 g/mol
Exact Mass705.49
IUPAC Name(4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C37H72NO9P/c1-5-6-7-8-9-10-17-20-23-26-31-45-48(43,44)46-32-27-24-21-18-15-13-11-12-14-16-19-22-25-28-34(39)38-33(29-30-35(40)41)36(42)47-37(2,3)4/h33H,5-32H2,1-4H3,(H,38,39)(H,40,41)(H,43,44)/t33-/m0/s1
InChIKeyZZOPNMUXKNBEOE-XIFFEERXSA-N
XLogP10.19
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.96
LogP ≤ 510.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 177324906
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 141377961
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
(4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid
CID 87920099
(4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid
CID 141331850
tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate
CID 129080018
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 59180738) is (4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is ZZOPNMUXKNBEOE-XIFFEERXSA-N. The full InChI is InChI=1S/C37H72NO9P/c1-5-6-7-8-9-10-17-20-23-26-31-45-48(43,44)46-32-27-24-21-18-15-13-11-12-14-16-19-22-25-28-34(39)38-33(29-30-35(40)41)36(42)47-37(2,3)4/h33H,5-32H2,1-4H3,(H,38,39)(H,40,41)(H,43,44)/t33-/m0/s1.
What are the key properties of (4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 705.96 g/mol, XLogP of 10.19, 34 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 59180738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).