(2S)-6,6-dimethyl-5-oxo-2-(2,2,4,4-tetramethylpentanoylamino)octanoic acid

C19H35NO4 — CID 170221439

IUPAC(2S)-6,6-dimethyl-5-oxo-2-(2,2,4,4-tetramethylpentanoylamino)octanoic acid
SMILESCCC(C)(C)C(=O)CC[C@H](NC(=O)C(C)(C)CC(C)(C)C)C(=O)O
InChIInChI=1S/C19H35NO4/c1-9-18(5,6)14(21)11-10-13(15(22)23)20-16(24)19(7,8)12-17(2,3)4/h13H,9-12H2,1-8H3,(H,20,24)(H,22,23)/t13-/m0/s1
InChIKeySGBXGYOTSDEDIP-ZDUSSCGKSA-N
MW341.49 g/mol
LogP3.80
Rot. Bonds9

About (2S)-6,6-dimethyl-5-oxo-2-(2,2,4,4-tetramethylpentanoylamino)octanoic acid

(2S)-6,6-dimethyl-5-oxo-2-(2,2,4,4-tetramethylpentanoylamino)octanoic acid (PubChem CID 170221439) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is (2S)-6,6-dimethyl-5-oxo-2-(2,2,4,4-tetramethylpentanoylamino)octanoic acid.

Molecular Properties

Compound Name(2S)-6,6-dimethyl-5-oxo-2-(2,2,4,4-tetramethylpentanoylamino)octanoic acid
PubChem CID170221439
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Name(2S)-6,6-dimethyl-5-oxo-2-(2,2,4,4-tetramethylpentanoylamino)octanoic acid
SMILESCCC(C)(C)C(=O)CC[C@H](NC(=O)C(C)(C)CC(C)(C)C)C(=O)O
InChIInChI=1S/C19H35NO4/c1-9-18(5,6)14(21)11-10-13(15(22)23)20-16(24)19(7,8)12-17(2,3)4/h13H,9-12H2,1-8H3,(H,20,24)(H,22,23)/t13-/m0/s1
InChIKeySGBXGYOTSDEDIP-ZDUSSCGKSA-N
XLogP3.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6,6-dimethyl-5-oxoheptanoic acid
CID 178096816
2-(2,2-dimethylbutanoylamino)-4-methylsulfanylbutanoic acid
CID 62680095
5-amino-2-[(3-amino-2,2-dimethylpropanoyl)amino]-5-oxopentanoic acid
CID 115426530
2-amino-6,6-dimethyl-5-oxooctanoic acid
CID 126684386
2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic acid
CID 130226217
(2S)-5-amino-2-[(2-amino-2-ethylbutanoyl)amino]-5-oxopentanoic acid
CID 79814047
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]hexanoic acid
CID 107146867
2-[(2-amino-2-methylbutanoyl)amino]pentanoic acid
CID 79805263
(2S)-5-amino-2-[(2-amino-2-methylpropanoyl)amino]-5-oxopentanoic acid
CID 61267028
(2R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]hexanedioic acid
CID 107835553
2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid
CID 55102814
(2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 114174501

Frequently Asked Questions

What is the IUPAC name of (2S)-6,6-dimethyl-5-oxo-2-(2,2,4,4-tetramethylpentanoylamino)octanoic acid?
The IUPAC name of (2S)-6,6-dimethyl-5-oxo-2-(2,2,4,4-tetramethylpentanoylamino)octanoic acid (CID 170221439) is (2S)-6,6-dimethyl-5-oxo-2-(2,2,4,4-tetramethylpentanoylamino)octanoic acid.
What is the SMILES notation for (2S)-6,6-dimethyl-5-oxo-2-(2,2,4,4-tetramethylpentanoylamino)octanoic acid?
The canonical SMILES for (2S)-6,6-dimethyl-5-oxo-2-(2,2,4,4-tetramethylpentanoylamino)octanoic acid is CCC(C)(C)C(=O)CC[C@H](NC(=O)C(C)(C)CC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-6,6-dimethyl-5-oxo-2-(2,2,4,4-tetramethylpentanoylamino)octanoic acid?
The InChIKey is SGBXGYOTSDEDIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H35NO4/c1-9-18(5,6)14(21)11-10-13(15(22)23)20-16(24)19(7,8)12-17(2,3)4/h13H,9-12H2,1-8H3,(H,20,24)(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-6,6-dimethyl-5-oxo-2-(2,2,4,4-tetramethylpentanoylamino)octanoic acid?
(2S)-6,6-dimethyl-5-oxo-2-(2,2,4,4-tetramethylpentanoylamino)octanoic acid has a molecular weight of 341.49 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6,6-dimethyl-5-oxo-2-(2,2,4,4-tetramethylpentanoylamino)octanoic acid is sourced from PubChem (CID 170221439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).