4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid

C16H29NO6 — CID 13367346

IUPAC4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid
SMILESCC(C)(C)CC(=O)OCC(C)(C)C(O)C(=O)NCCCC(=O)O
InChIInChI=1S/C16H29NO6/c1-15(2,3)9-12(20)23-10-16(4,5)13(21)14(22)17-8-6-7-11(18)19/h13,21H,6-10H2,1-5H3,(H,17,22)(H,18,19)
InChIKeyLTJDVEYCFCUCQQ-UHFFFAOYSA-N
MW331.41 g/mol
LogP1.33
Rot. Bonds9

About 4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid

4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid (PubChem CID 13367346) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is 4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid
PubChem CID13367346
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Name4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid
SMILESCC(C)(C)CC(=O)OCC(C)(C)C(O)C(=O)NCCCC(=O)O
InChIInChI=1S/C16H29NO6/c1-15(2,3)9-12(20)23-10-16(4,5)13(21)14(22)17-8-6-7-11(18)19/h13,21H,6-10H2,1-5H3,(H,17,22)(H,18,19)
InChIKeyLTJDVEYCFCUCQQ-UHFFFAOYSA-N
XLogP1.33
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid with MolForge

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Related Compounds

3-[[(2R)-4-amino-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 88757399
4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid
CID 107471722
3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 90184378
[3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 59125224
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](313C)propanoic acid
CID 101257666
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855
3-[[(2R)-2-hydroxy-4-[(5Z,8Z,14Z,17Z)-icosa-5,8,14,17-tetraen-11-ynoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 121246123
CID 172837539
CID 172837539
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride
CID 155803311
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;gold
CID 176912960
3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;phosphane
CID 174763260
8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid
CID 157212171

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid (CID 13367346) is 4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid is CC(C)(C)CC(=O)OCC(C)(C)C(O)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid?
The InChIKey is LTJDVEYCFCUCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6/c1-15(2,3)9-12(20)23-10-16(4,5)13(21)14(22)17-8-6-7-11(18)19/h13,21H,6-10H2,1-5H3,(H,17,22)(H,18,19).
What are the key properties of 4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid?
4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid has a molecular weight of 331.41 g/mol, XLogP of 1.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid is sourced from PubChem (CID 13367346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).