2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid

C11H21NO4 — CID 66166062

IUPAC2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid
SMILESCC(CC(=O)NCC(O)C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO4/c1-7(11(2,3)4)5-9(14)12-6-8(13)10(15)16/h7-8,13H,5-6H2,1-4H3,(H,12,14)(H,15,16)
InChIKeyZBBPIRYHMNSIPL-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.62
Rot. Bonds5

About 2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid

2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid (PubChem CID 66166062) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid
PubChem CID66166062
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid
SMILESCC(CC(=O)NCC(O)C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO4/c1-7(11(2,3)4)5-9(14)12-6-8(13)10(15)16/h7-8,13H,5-6H2,1-4H3,(H,12,14)(H,15,16)
InChIKeyZBBPIRYHMNSIPL-UHFFFAOYSA-N
XLogP0.62
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[(3-amino-4-methylpentanoyl)amino]-2-hydroxypropanoic acid
CID 107835936
(2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid
CID 107835905
3-[(4-amino-3-methylbutanoyl)amino]-2-hydroxypropanoic acid
CID 81080321
3-(2,2-dimethylpropanoylamino)-2-hydroxypropanoic acid
CID 66166212
N-(cyanomethyl)-3,4,4-trimethylpentanamide
CID 63820858
N-(2-amino-2-phenylethyl)-3,4,4-trimethylpentanamide
CID 63833481
N-(4-hydroxypentyl)-3,4,4-trimethylpentanamide
CID 107300156
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3,4,4-trimethylpentanamide
CID 113322168
4,4-dimethyl-6-(3,4,4-trimethylpentanoylamino)hexanoic acid
CID 65284261
N-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide
CID 115456181
(2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid
CID 107835890
(2S)-3-[[2-(ethylamino)acetyl]amino]-2-hydroxypropanoic acid
CID 107835951

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid?
The IUPAC name of 2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid (CID 66166062) is 2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid is CC(CC(=O)NCC(O)C(=O)O)C(C)(C)C.
What is the InChIKey of 2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid?
The InChIKey is ZBBPIRYHMNSIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-7(11(2,3)4)5-9(14)12-6-8(13)10(15)16/h7-8,13H,5-6H2,1-4H3,(H,12,14)(H,15,16).
What are the key properties of 2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid?
2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid has a molecular weight of 231.29 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid is sourced from PubChem (CID 66166062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).