(2R)-2-[2,3-di(dodecanoyloxy)propylamino]-3-sulfanylpropanoic acid

C30H57NO6S — CID 175718608

IUPAC(2R)-2-[2,3-di(dodecanoyloxy)propylamino]-3-sulfanylpropanoic acid
SMILESCCCCCCCCCCCC(=O)OCC(CN[C@@H](CS)C(=O)O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C30H57NO6S/c1-3-5-7-9-11-13-15-17-19-21-28(32)36-24-26(23-31-27(25-38)30(34)35)37-29(33)22-20-18-16-14-12-10-8-6-4-2/h26-27,31,38H,3-25H2,1-2H3,(H,34,35)/t26?,27-/m0/s1
InChIKeyRTFINNSJANTRHO-GEVKEYJPSA-N
MW559.85 g/mol
LogP7.26
Rot. Bonds28

About (2R)-2-[2,3-di(dodecanoyloxy)propylamino]-3-sulfanylpropanoic acid

(2R)-2-[2,3-di(dodecanoyloxy)propylamino]-3-sulfanylpropanoic acid (PubChem CID 175718608) has the molecular formula C30H57NO6S and a molecular weight of 559.85 g/mol. Its IUPAC name is (2R)-2-[2,3-di(dodecanoyloxy)propylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2,3-di(dodecanoyloxy)propylamino]-3-sulfanylpropanoic acid
PubChem CID175718608
Molecular FormulaC30H57NO6S
Molecular Weight559.85 g/mol
Exact Mass559.39
IUPAC Name(2R)-2-[2,3-di(dodecanoyloxy)propylamino]-3-sulfanylpropanoic acid
SMILESCCCCCCCCCCCC(=O)OCC(CN[C@@H](CS)C(=O)O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C30H57NO6S/c1-3-5-7-9-11-13-15-17-19-21-28(32)36-24-26(23-31-27(25-38)30(34)35)37-29(33)22-20-18-16-14-12-10-8-6-4-2/h26-27,31,38H,3-25H2,1-2H3,(H,34,35)/t26?,27-/m0/s1
InChIKeyRTFINNSJANTRHO-GEVKEYJPSA-N
XLogP7.26
TPSA101.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.85
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate
CID 102060620
butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate
CID 174783024
2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid
CID 161443487
[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 131805893
(2-nonadecanoyloxy-3-tridecanoyloxypropyl) nonadecanoate
CID 138194473
(2-icosanoyloxy-3-pentadecanoyloxypropyl) heptacosanoate
CID 165202860
[(2R)-1-dodecanoyloxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 131808321
2,3-di(hexadecanoyloxy)propyl tricosanoate
CID 165193345
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,3-di(dodecanoyloxy)propylamino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[2,3-di(dodecanoyloxy)propylamino]-3-sulfanylpropanoic acid (CID 175718608) is (2R)-2-[2,3-di(dodecanoyloxy)propylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[2,3-di(dodecanoyloxy)propylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[2,3-di(dodecanoyloxy)propylamino]-3-sulfanylpropanoic acid is CCCCCCCCCCCC(=O)OCC(CN[C@@H](CS)C(=O)O)OC(=O)CCCCCCCCCCC.
What is the InChIKey of (2R)-2-[2,3-di(dodecanoyloxy)propylamino]-3-sulfanylpropanoic acid?
The InChIKey is RTFINNSJANTRHO-GEVKEYJPSA-N. The full InChI is InChI=1S/C30H57NO6S/c1-3-5-7-9-11-13-15-17-19-21-28(32)36-24-26(23-31-27(25-38)30(34)35)37-29(33)22-20-18-16-14-12-10-8-6-4-2/h26-27,31,38H,3-25H2,1-2H3,(H,34,35)/t26?,27-/m0/s1.
What are the key properties of (2R)-2-[2,3-di(dodecanoyloxy)propylamino]-3-sulfanylpropanoic acid?
(2R)-2-[2,3-di(dodecanoyloxy)propylamino]-3-sulfanylpropanoic acid has a molecular weight of 559.85 g/mol, XLogP of 7.26, 28 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,3-di(dodecanoyloxy)propylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175718608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).