(2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid

C23H43NO5 — CID 10093181

IUPAC(2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CCCCC)C(=O)O
InChIInChI=1S/C23H43NO5/c1-3-5-7-8-9-10-11-12-13-14-16-17-21(25)24-20(23(27)28)19-29-22(26)18-15-6-4-2/h20H,3-19H2,1-2H3,(H,24,25)(H,27,28)/t20-/m1/s1
InChIKeyNSFFCKGKBDUVCB-HXUWFJFHSA-N
MW413.60 g/mol
LogP5.38
Rot. Bonds20

About (2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid

(2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid (PubChem CID 10093181) has the molecular formula C23H43NO5 and a molecular weight of 413.60 g/mol. Its IUPAC name is (2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid
PubChem CID10093181
Molecular FormulaC23H43NO5
Molecular Weight413.60 g/mol
Exact Mass413.31
IUPAC Name(2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CCCCC)C(=O)O
InChIInChI=1S/C23H43NO5/c1-3-5-7-8-9-10-11-12-13-14-16-17-21(25)24-20(23(27)28)19-29-22(26)18-15-6-4-2/h20H,3-19H2,1-2H3,(H,24,25)(H,27,28)/t20-/m1/s1
InChIKeyNSFFCKGKBDUVCB-HXUWFJFHSA-N
XLogP5.38
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 55.38
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

(2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid
CID 88629935
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 (2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid?
The IUPAC name of (2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid (CID 10093181) is (2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid?
The canonical SMILES for (2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid is CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CCCCC)C(=O)O.
What is the InChIKey of (2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid?
The InChIKey is NSFFCKGKBDUVCB-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H43NO5/c1-3-5-7-8-9-10-11-12-13-14-16-17-21(25)24-20(23(27)28)19-29-22(26)18-15-6-4-2/h20H,3-19H2,1-2H3,(H,24,25)(H,27,28)/t20-/m1/s1.
What are the key properties of (2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid?
(2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid has a molecular weight of 413.60 g/mol, XLogP of 5.38, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid is sourced from PubChem (CID 10093181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).