(3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid

C27H52N2O4 — CID 10073353

IUPAC(3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid
SMILESCCCCCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIInChI=1S/C27H52N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(21-23(30)31)25(32)29-24(26(33)28-5)27(2,3)4/h22,24H,6-21H2,1-5H3,(H,28,33)(H,29,32)(H,30,31)/t22-,24-/m1/s1
InChIKeyWGIKYFGWOYVGQU-ISKFKSNPSA-N
MW468.72 g/mol
LogP6.23
Rot. Bonds20

About (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid

(3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid (PubChem CID 10073353) has the molecular formula C27H52N2O4 and a molecular weight of 468.72 g/mol. Its IUPAC name is (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid
PubChem CID10073353
Molecular FormulaC27H52N2O4
Molecular Weight468.72 g/mol
Exact Mass468.39
IUPAC Name(3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid
SMILESCCCCCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIInChI=1S/C27H52N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(21-23(30)31)25(32)29-24(26(33)28-5)27(2,3)4/h22,24H,6-21H2,1-5H3,(H,28,33)(H,29,32)(H,30,31)/t22-,24-/m1/s1
InChIKeyWGIKYFGWOYVGQU-ISKFKSNPSA-N
XLogP6.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 56.23
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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid?
The IUPAC name of (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid (CID 10073353) is (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid is CCCCCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C.
What is the InChIKey of (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid?
The InChIKey is WGIKYFGWOYVGQU-ISKFKSNPSA-N. The full InChI is InChI=1S/C27H52N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(21-23(30)31)25(32)29-24(26(33)28-5)27(2,3)4/h22,24H,6-21H2,1-5H3,(H,28,33)(H,29,32)(H,30,31)/t22-,24-/m1/s1.
What are the key properties of (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid?
(3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid has a molecular weight of 468.72 g/mol, XLogP of 6.23, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid is sourced from PubChem (CID 10073353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).