(2S,3S)-3-methoxycarbonyl-2-tetradecylpentanedioic acid

C21H38O6 — CID 138756211

IUPAC(2S,3S)-3-methoxycarbonyl-2-tetradecylpentanedioic acid
SMILESCCCCCCCCCCCCCC[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)OC
InChIInChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20(24)25)18(16-19(22)23)21(26)27-2/h17-18H,3-16H2,1-2H3,(H,22,23)(H,24,25)/t17-,18-/m0/s1
InChIKeyMZWQZYDNVSKPPF-ROUUACIJSA-N
MW386.53 g/mol
LogP5.04
Rot. Bonds18

About (2S,3S)-3-methoxycarbonyl-2-tetradecylpentanedioic acid

(2S,3S)-3-methoxycarbonyl-2-tetradecylpentanedioic acid (PubChem CID 138756211) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is (2S,3S)-3-methoxycarbonyl-2-tetradecylpentanedioic acid.

Molecular Properties

Compound Name(2S,3S)-3-methoxycarbonyl-2-tetradecylpentanedioic acid
PubChem CID138756211
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name(2S,3S)-3-methoxycarbonyl-2-tetradecylpentanedioic acid
SMILESCCCCCCCCCCCCCC[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)OC
InChIInChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20(24)25)18(16-19(22)23)21(26)27-2/h17-18H,3-16H2,1-2H3,(H,22,23)(H,24,25)/t17-,18-/m0/s1
InChIKeyMZWQZYDNVSKPPF-ROUUACIJSA-N
XLogP5.04
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methoxycarbonyl-2-tetradecylpentanedioic acid?
The IUPAC name of (2S,3S)-3-methoxycarbonyl-2-tetradecylpentanedioic acid (CID 138756211) is (2S,3S)-3-methoxycarbonyl-2-tetradecylpentanedioic acid.
What is the SMILES notation for (2S,3S)-3-methoxycarbonyl-2-tetradecylpentanedioic acid?
The canonical SMILES for (2S,3S)-3-methoxycarbonyl-2-tetradecylpentanedioic acid is CCCCCCCCCCCCCC[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)OC.
What is the InChIKey of (2S,3S)-3-methoxycarbonyl-2-tetradecylpentanedioic acid?
The InChIKey is MZWQZYDNVSKPPF-ROUUACIJSA-N. The full InChI is InChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20(24)25)18(16-19(22)23)21(26)27-2/h17-18H,3-16H2,1-2H3,(H,22,23)(H,24,25)/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-methoxycarbonyl-2-tetradecylpentanedioic acid?
(2S,3S)-3-methoxycarbonyl-2-tetradecylpentanedioic acid has a molecular weight of 386.53 g/mol, XLogP of 5.04, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methoxycarbonyl-2-tetradecylpentanedioic acid is sourced from PubChem (CID 138756211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).