(2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid

C35H67NO5 — CID 88629935

IUPAC(2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COC(=O)CCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C35H67NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)36-32(35(39)40)31-41-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,36,37)(H,39,40)/t32-/m0/s1
InChIKeyIIJKZKYAMULNEY-YTTGMZPUSA-N
MW581.92 g/mol
LogP10.06
Rot. Bonds32

About (2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid

(2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid (PubChem CID 88629935) has the molecular formula C35H67NO5 and a molecular weight of 581.92 g/mol. Its IUPAC name is (2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid
PubChem CID88629935
Molecular FormulaC35H67NO5
Molecular Weight581.92 g/mol
Exact Mass581.50
IUPAC Name(2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COC(=O)CCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C35H67NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)36-32(35(39)40)31-41-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,36,37)(H,39,40)/t32-/m0/s1
InChIKeyIIJKZKYAMULNEY-YTTGMZPUSA-N
XLogP10.06
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.92
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid
CID 10093181
3-methoxy-2-(octanoylamino)propanoic acid
CID 81077297
2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165214481
3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(pentacosanoylamino)propanoic acid
CID 165235081
3-[hydroxy-(2-hydroxy-3-undecanoyloxypropoxy)phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid
CID 165273509
2-(hexacosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165181652
3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid
CID 165181882
3-[(3-heptanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(icosanoylamino)propanoic acid
CID 165320691
3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid
CID 165194768
3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid
CID 165288810
2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165263543
3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(hexacosanoylamino)propanoic acid
CID 165277211

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid?
The IUPAC name of (2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid (CID 88629935) is (2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid.
What is the SMILES notation for (2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid?
The canonical SMILES for (2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](COC(=O)CCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid?
The InChIKey is IIJKZKYAMULNEY-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H67NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)36-32(35(39)40)31-41-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,36,37)(H,39,40)/t32-/m0/s1.
What are the key properties of (2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid?
(2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid has a molecular weight of 581.92 g/mol, XLogP of 10.06, 32 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid is sourced from PubChem (CID 88629935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).