(3R)-3-[[3,3-dimethyl-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]carbamoyl]dodecanoic acid

C27H52N2O4 — CID 10528294

IUPAC(3R)-3-[[3,3-dimethyl-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]carbamoyl]dodecanoic acid
SMILESCCCCCCCCC[C@H](CC(=O)O)C(=O)NC(C(=O)NC(C)(C)CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C27H52N2O4/c1-10-11-12-13-14-15-16-17-20(18-21(30)31)23(32)28-22(26(5,6)7)24(33)29-27(8,9)19-25(2,3)4/h20,22H,10-19H2,1-9H3,(H,28,32)(H,29,33)(H,30,31)/t20-,22?/m1/s1
InChIKeyNZGCTIHXWWEUIB-PSDZMVHGSA-N
MW468.72 g/mol
LogP6.08
Rot. Bonds15

About (3R)-3-[[3,3-dimethyl-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]carbamoyl]dodecanoic acid

(3R)-3-[[3,3-dimethyl-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]carbamoyl]dodecanoic acid (PubChem CID 10528294) has the molecular formula C27H52N2O4 and a molecular weight of 468.72 g/mol. Its IUPAC name is (3R)-3-[[3,3-dimethyl-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]carbamoyl]dodecanoic acid.

Molecular Properties

Compound Name(3R)-3-[[3,3-dimethyl-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]carbamoyl]dodecanoic acid
PubChem CID10528294
Molecular FormulaC27H52N2O4
Molecular Weight468.72 g/mol
Exact Mass468.39
IUPAC Name(3R)-3-[[3,3-dimethyl-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]carbamoyl]dodecanoic acid
SMILESCCCCCCCCC[C@H](CC(=O)O)C(=O)NC(C(=O)NC(C)(C)CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C27H52N2O4/c1-10-11-12-13-14-15-16-17-20(18-21(30)31)23(32)28-22(26(5,6)7)24(33)29-27(8,9)19-25(2,3)4/h20,22H,10-19H2,1-9H3,(H,28,32)(H,29,33)(H,30,31)/t20-,22?/m1/s1
InChIKeyNZGCTIHXWWEUIB-PSDZMVHGSA-N
XLogP6.08
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 56.08
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

(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide
CID 10474389
(2R)-2-dodecylbutanedioic acid
CID 98461760
2-hexadecylbutanedioic acid;octadecane
CID 174480572
3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018124
CID 87764035
CID 87764035
3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid
CID 139947020
3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid
CID 163744239
3-sulfanylcarbonylundecanoic acid
CID 88730935
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990
4-oxo-3-undecylheptadecanoic acid
CID 54465348
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
2-(2-decyldodecanoylamino)-3-methylbutanoic acid
CID 175571360

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3,3-dimethyl-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]carbamoyl]dodecanoic acid?
The IUPAC name of (3R)-3-[[3,3-dimethyl-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]carbamoyl]dodecanoic acid (CID 10528294) is (3R)-3-[[3,3-dimethyl-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]carbamoyl]dodecanoic acid.
What is the SMILES notation for (3R)-3-[[3,3-dimethyl-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]carbamoyl]dodecanoic acid?
The canonical SMILES for (3R)-3-[[3,3-dimethyl-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]carbamoyl]dodecanoic acid is CCCCCCCCC[C@H](CC(=O)O)C(=O)NC(C(=O)NC(C)(C)CC(C)(C)C)C(C)(C)C.
What is the InChIKey of (3R)-3-[[3,3-dimethyl-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]carbamoyl]dodecanoic acid?
The InChIKey is NZGCTIHXWWEUIB-PSDZMVHGSA-N. The full InChI is InChI=1S/C27H52N2O4/c1-10-11-12-13-14-15-16-17-20(18-21(30)31)23(32)28-22(26(5,6)7)24(33)29-27(8,9)19-25(2,3)4/h20,22H,10-19H2,1-9H3,(H,28,32)(H,29,33)(H,30,31)/t20-,22?/m1/s1.
What are the key properties of (3R)-3-[[3,3-dimethyl-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]carbamoyl]dodecanoic acid?
(3R)-3-[[3,3-dimethyl-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]carbamoyl]dodecanoic acid has a molecular weight of 468.72 g/mol, XLogP of 6.08, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3,3-dimethyl-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]carbamoyl]dodecanoic acid is sourced from PubChem (CID 10528294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).