(2S)-2-[(hexadecanoylamino)-tetradecylamino]-3-hydroxypropanoic acid

C33H66N2O4 — CID 87135234

IUPAC(2S)-2-[(hexadecanoylamino)-tetradecylamino]-3-hydroxypropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NN(CCCCCCCCCCCCCC)[C@@H](CO)C(=O)O
InChIInChI=1S/C33H66N2O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-32(37)34-35(31(30-36)33(38)39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h31,36H,3-30H2,1-2H3,(H,34,37)(H,38,39)/t31-/m0/s1
InChIKeyIASMMVGXBQTNDY-HKBQPEDESA-N
MW554.90 g/mol
LogP8.95
Rot. Bonds31

About (2S)-2-[(hexadecanoylamino)-tetradecylamino]-3-hydroxypropanoic acid

(2S)-2-[(hexadecanoylamino)-tetradecylamino]-3-hydroxypropanoic acid (PubChem CID 87135234) has the molecular formula C33H66N2O4 and a molecular weight of 554.90 g/mol. Its IUPAC name is (2S)-2-[(hexadecanoylamino)-tetradecylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(hexadecanoylamino)-tetradecylamino]-3-hydroxypropanoic acid
PubChem CID87135234
Molecular FormulaC33H66N2O4
Molecular Weight554.90 g/mol
Exact Mass554.50
IUPAC Name(2S)-2-[(hexadecanoylamino)-tetradecylamino]-3-hydroxypropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NN(CCCCCCCCCCCCCC)[C@@H](CO)C(=O)O
InChIInChI=1S/C33H66N2O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-32(37)34-35(31(30-36)33(38)39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h31,36H,3-30H2,1-2H3,(H,34,37)(H,38,39)/t31-/m0/s1
InChIKeyIASMMVGXBQTNDY-HKBQPEDESA-N
XLogP8.95
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.90
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dihexylamino)-3-hydroxypropanoic acid
CID 175360727
(2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid
CID 135284923
(2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid
CID 158745889
[(1-carboxy-2-hydroxyethyl)-tetradecylamino]-oxophosphanium
CID 173034570
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
N'-(2-hydroxyethyl)-N'-propylhexadecanehydrazide
CID 175534170
N'-(2-hydroxyethyl)-N'-methyldodecanehydrazide
CID 175333328
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate
CID 71347237
2-[2-hydroxyethyl-(octadecanoylamino)amino]acetic acid
CID 22102023
N',N'-diethylhexadecanehydrazide
CID 141450549
3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid
CID 173463659

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(hexadecanoylamino)-tetradecylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(hexadecanoylamino)-tetradecylamino]-3-hydroxypropanoic acid (CID 87135234) is (2S)-2-[(hexadecanoylamino)-tetradecylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(hexadecanoylamino)-tetradecylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(hexadecanoylamino)-tetradecylamino]-3-hydroxypropanoic acid is CCCCCCCCCCCCCCCC(=O)NN(CCCCCCCCCCCCCC)[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[(hexadecanoylamino)-tetradecylamino]-3-hydroxypropanoic acid?
The InChIKey is IASMMVGXBQTNDY-HKBQPEDESA-N. The full InChI is InChI=1S/C33H66N2O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-32(37)34-35(31(30-36)33(38)39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h31,36H,3-30H2,1-2H3,(H,34,37)(H,38,39)/t31-/m0/s1.
What are the key properties of (2S)-2-[(hexadecanoylamino)-tetradecylamino]-3-hydroxypropanoic acid?
(2S)-2-[(hexadecanoylamino)-tetradecylamino]-3-hydroxypropanoic acid has a molecular weight of 554.90 g/mol, XLogP of 8.95, 31 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(hexadecanoylamino)-tetradecylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 87135234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).