(2R)-2-methyl-2-(3-oxododecanoylamino)decanoic acid

C23H43NO4 — CID 162532296

IUPAC(2R)-2-methyl-2-(3-oxododecanoylamino)decanoic acid
SMILESCCCCCCCCCC(=O)CC(=O)N[C@](C)(CCCCCCCC)C(=O)O
InChIInChI=1S/C23H43NO4/c1-4-6-8-10-12-13-15-17-20(25)19-21(26)24-23(3,22(27)28)18-16-14-11-9-7-5-2/h4-19H2,1-3H3,(H,24,26)(H,27,28)/t23-/m1/s1
InChIKeyWCLYCIWSIQIVIY-HSZRJFAPSA-N
MW397.60 g/mol
LogP5.80
Rot. Bonds19

About (2R)-2-methyl-2-(3-oxododecanoylamino)decanoic acid

(2R)-2-methyl-2-(3-oxododecanoylamino)decanoic acid (PubChem CID 162532296) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is (2R)-2-methyl-2-(3-oxododecanoylamino)decanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-2-(3-oxododecanoylamino)decanoic acid
PubChem CID162532296
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Name(2R)-2-methyl-2-(3-oxododecanoylamino)decanoic acid
SMILESCCCCCCCCCC(=O)CC(=O)N[C@](C)(CCCCCCCC)C(=O)O
InChIInChI=1S/C23H43NO4/c1-4-6-8-10-12-13-15-17-20(25)19-21(26)24-23(3,22(27)28)18-16-14-11-9-7-5-2/h4-19H2,1-3H3,(H,24,26)(H,27,28)/t23-/m1/s1
InChIKeyWCLYCIWSIQIVIY-HSZRJFAPSA-N
XLogP5.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(methylamino)pentadecanoic acid
CID 90221334
2-methyl-2-(methylamino)nonanoic acid
CID 43753674
2-methyl-2-(prop-2-enoylamino)pentacosanoic acid
CID 158599101
2-methyl-2-(prop-2-enoylamino)tetradecanoic acid
CID 175553153
2-methyl-2-(pentanoylamino)pentanedioic acid
CID 174482649
2-(7-aminoheptanoylamino)-2-methylpentanoic acid
CID 61161031
(2S)-4-hydroxy-2-methyl-2-(6-oxooctanoylamino)butanoic acid
CID 142037846
(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 148575187
heptacosane-10,12-dione
CID 14235516
2,2-dimethyltridecane-5,7-dione
CID 139254512
16,18-dioxoheptacosanoic acid
CID 101056958
2-methyl-2-(3-methylbutan-2-ylamino)octanoic acid
CID 114994118

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-2-(3-oxododecanoylamino)decanoic acid?
The IUPAC name of (2R)-2-methyl-2-(3-oxododecanoylamino)decanoic acid (CID 162532296) is (2R)-2-methyl-2-(3-oxododecanoylamino)decanoic acid.
What is the SMILES notation for (2R)-2-methyl-2-(3-oxododecanoylamino)decanoic acid?
The canonical SMILES for (2R)-2-methyl-2-(3-oxododecanoylamino)decanoic acid is CCCCCCCCCC(=O)CC(=O)N[C@](C)(CCCCCCCC)C(=O)O.
What is the InChIKey of (2R)-2-methyl-2-(3-oxododecanoylamino)decanoic acid?
The InChIKey is WCLYCIWSIQIVIY-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H43NO4/c1-4-6-8-10-12-13-15-17-20(25)19-21(26)24-23(3,22(27)28)18-16-14-11-9-7-5-2/h4-19H2,1-3H3,(H,24,26)(H,27,28)/t23-/m1/s1.
What are the key properties of (2R)-2-methyl-2-(3-oxododecanoylamino)decanoic acid?
(2R)-2-methyl-2-(3-oxododecanoylamino)decanoic acid has a molecular weight of 397.60 g/mol, XLogP of 5.80, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-2-(3-oxododecanoylamino)decanoic acid is sourced from PubChem (CID 162532296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).