(2S)-4-hydroxy-2-methyl-2-(6-oxooctanoylamino)butanoic acid

C13H23NO5 — CID 142037846

IUPAC(2S)-4-hydroxy-2-methyl-2-(6-oxooctanoylamino)butanoic acid
SMILESCCC(=O)CCCCC(=O)N[C@@](C)(CCO)C(=O)O
InChIInChI=1S/C13H23NO5/c1-3-10(16)6-4-5-7-11(17)14-13(2,8-9-15)12(18)19/h15H,3-9H2,1-2H3,(H,14,17)(H,18,19)/t13-/m0/s1
InChIKeyXDNLLFAKMSJJIA-ZDUSSCGKSA-N
MW273.33 g/mol
LogP0.87
Rot. Bonds10

About (2S)-4-hydroxy-2-methyl-2-(6-oxooctanoylamino)butanoic acid

(2S)-4-hydroxy-2-methyl-2-(6-oxooctanoylamino)butanoic acid (PubChem CID 142037846) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-methyl-2-(6-oxooctanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-methyl-2-(6-oxooctanoylamino)butanoic acid
PubChem CID142037846
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name(2S)-4-hydroxy-2-methyl-2-(6-oxooctanoylamino)butanoic acid
SMILESCCC(=O)CCCCC(=O)N[C@@](C)(CCO)C(=O)O
InChIInChI=1S/C13H23NO5/c1-3-10(16)6-4-5-7-11(17)14-13(2,8-9-15)12(18)19/h15H,3-9H2,1-2H3,(H,14,17)(H,18,19)/t13-/m0/s1
InChIKeyXDNLLFAKMSJJIA-ZDUSSCGKSA-N
XLogP0.87
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(pentanoylamino)pentanedioic acid
CID 174482649
(2R)-2-methyl-2-(3-oxododecanoylamino)decanoic acid
CID 162532296
2-(7-aminoheptanoylamino)-2-methylpentanoic acid
CID 61161031
N-(1-hydroxy-2-methylpropan-2-yl)-5-oxoheptanamide
CID 171807744
2-(4-aminobutanoylamino)-2-methylpentanoic acid
CID 61159882
(2R)-2-(4,4-dimethylpentanoylamino)-2-methylbutanoic acid
CID 97233847
8-methoxy-8-methylnonan-3-one
CID 103037503
2-[(6-amino-4,4-dimethylhexanoyl)amino]-2-methylpentanoic acid
CID 65291968
2-(3-acetamidopropanoylamino)-2-methylpentanoic acid
CID 43618824
2-methyl-2-(3-propoxypropanoylamino)pentanoic acid
CID 55104107
5-bromo-N-(4-hydroxy-2-methylbutan-2-yl)pentanamide
CID 107910640
1-hydroxydodecane-2,10-dione
CID 158814981

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-methyl-2-(6-oxooctanoylamino)butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-methyl-2-(6-oxooctanoylamino)butanoic acid (CID 142037846) is (2S)-4-hydroxy-2-methyl-2-(6-oxooctanoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-methyl-2-(6-oxooctanoylamino)butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-methyl-2-(6-oxooctanoylamino)butanoic acid is CCC(=O)CCCCC(=O)N[C@@](C)(CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-methyl-2-(6-oxooctanoylamino)butanoic acid?
The InChIKey is XDNLLFAKMSJJIA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H23NO5/c1-3-10(16)6-4-5-7-11(17)14-13(2,8-9-15)12(18)19/h15H,3-9H2,1-2H3,(H,14,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-methyl-2-(6-oxooctanoylamino)butanoic acid?
(2S)-4-hydroxy-2-methyl-2-(6-oxooctanoylamino)butanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.87, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-methyl-2-(6-oxooctanoylamino)butanoic acid is sourced from PubChem (CID 142037846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).