(2R)-2-(dodecanoylamino)-2-icosan-9-ylpentanedioic acid

C37H71NO5 — CID 87350165

IUPAC(2R)-2-(dodecanoylamino)-2-icosan-9-ylpentanedioic acid
SMILESCCCCCCCCCCCC(=O)N[C@@](CCC(=O)O)(C(=O)O)C(CCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C37H71NO5/c1-4-7-10-13-16-18-20-23-26-29-33(28-25-22-15-12-9-6-3)37(36(42)43,32-31-35(40)41)38-34(39)30-27-24-21-19-17-14-11-8-5-2/h33H,4-32H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/t33?,37-/m1/s1
InChIKeyLFXVRRAUZSNGFE-QLHACJPQSA-N
MW609.98 g/mol
LogP11.00
Rot. Bonds33

About (2R)-2-(dodecanoylamino)-2-icosan-9-ylpentanedioic acid

(2R)-2-(dodecanoylamino)-2-icosan-9-ylpentanedioic acid (PubChem CID 87350165) has the molecular formula C37H71NO5 and a molecular weight of 609.98 g/mol. Its IUPAC name is (2R)-2-(dodecanoylamino)-2-icosan-9-ylpentanedioic acid.

Molecular Properties

Compound Name(2R)-2-(dodecanoylamino)-2-icosan-9-ylpentanedioic acid
PubChem CID87350165
Molecular FormulaC37H71NO5
Molecular Weight609.98 g/mol
Exact Mass609.53
IUPAC Name(2R)-2-(dodecanoylamino)-2-icosan-9-ylpentanedioic acid
SMILESCCCCCCCCCCCC(=O)N[C@@](CCC(=O)O)(C(=O)O)C(CCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C37H71NO5/c1-4-7-10-13-16-18-20-23-26-29-33(28-25-22-15-12-9-6-3)37(36(42)43,32-31-35(40)41)38-34(39)30-27-24-21-19-17-14-11-8-5-2/h33H,4-32H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/t33?,37-/m1/s1
InChIKeyLFXVRRAUZSNGFE-QLHACJPQSA-N
XLogP11.00
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.98
LogP ≤ 511.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid
CID 102045445
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
3-butyl-2,2-dioctyldecanedioic acid
CID 91189239
2-methyl-2-(pentanoylamino)pentanedioic acid
CID 174482649
2,3-bis(octadec-9-enoylamino)-2-propylbutanedioic acid
CID 173237567
4-tert-butylundecanoic acid
CID 175010843
CID 57488644
CID 57488644
2,3-dibutyl-2-ethylhexadecanedioic acid
CID 174745353
18,21-dihydroxytriacontanoic acid
CID 169277047
12-bromooctadecanoic acid
CID 5312947
4-(trifluoromethyl)decanoic acid
CID 88597361
10-hexyloctadecanoic acid
CID 91174619

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dodecanoylamino)-2-icosan-9-ylpentanedioic acid?
The IUPAC name of (2R)-2-(dodecanoylamino)-2-icosan-9-ylpentanedioic acid (CID 87350165) is (2R)-2-(dodecanoylamino)-2-icosan-9-ylpentanedioic acid.
What is the SMILES notation for (2R)-2-(dodecanoylamino)-2-icosan-9-ylpentanedioic acid?
The canonical SMILES for (2R)-2-(dodecanoylamino)-2-icosan-9-ylpentanedioic acid is CCCCCCCCCCCC(=O)N[C@@](CCC(=O)O)(C(=O)O)C(CCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of (2R)-2-(dodecanoylamino)-2-icosan-9-ylpentanedioic acid?
The InChIKey is LFXVRRAUZSNGFE-QLHACJPQSA-N. The full InChI is InChI=1S/C37H71NO5/c1-4-7-10-13-16-18-20-23-26-29-33(28-25-22-15-12-9-6-3)37(36(42)43,32-31-35(40)41)38-34(39)30-27-24-21-19-17-14-11-8-5-2/h33H,4-32H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/t33?,37-/m1/s1.
What are the key properties of (2R)-2-(dodecanoylamino)-2-icosan-9-ylpentanedioic acid?
(2R)-2-(dodecanoylamino)-2-icosan-9-ylpentanedioic acid has a molecular weight of 609.98 g/mol, XLogP of 11.00, 33 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dodecanoylamino)-2-icosan-9-ylpentanedioic acid is sourced from PubChem (CID 87350165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).