(2R)-2-[[3-hydroxy-7-(hydroxyamino)-7-oxoheptanoyl]amino]-3-methylbutanoic acid

C12H22N2O6 — CID 126677548

IUPAC(2R)-2-[[3-hydroxy-7-(hydroxyamino)-7-oxoheptanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CC(O)CCCC(=O)NO)C(=O)O
InChIInChI=1S/C12H22N2O6/c1-7(2)11(12(18)19)13-10(17)6-8(15)4-3-5-9(16)14-20/h7-8,11,15,20H,3-6H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t8?,11-/m1/s1
InChIKeyROKZVIFGEPAZDK-QHDYGNBISA-N
MW290.32 g/mol
LogP-0.36
Rot. Bonds9

About (2R)-2-[[3-hydroxy-7-(hydroxyamino)-7-oxoheptanoyl]amino]-3-methylbutanoic acid

(2R)-2-[[3-hydroxy-7-(hydroxyamino)-7-oxoheptanoyl]amino]-3-methylbutanoic acid (PubChem CID 126677548) has the molecular formula C12H22N2O6 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2R)-2-[[3-hydroxy-7-(hydroxyamino)-7-oxoheptanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-hydroxy-7-(hydroxyamino)-7-oxoheptanoyl]amino]-3-methylbutanoic acid
PubChem CID126677548
Molecular FormulaC12H22N2O6
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name(2R)-2-[[3-hydroxy-7-(hydroxyamino)-7-oxoheptanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CC(O)CCCC(=O)NO)C(=O)O
InChIInChI=1S/C12H22N2O6/c1-7(2)11(12(18)19)13-10(17)6-8(15)4-3-5-9(16)14-20/h7-8,11,15,20H,3-6H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t8?,11-/m1/s1
InChIKeyROKZVIFGEPAZDK-QHDYGNBISA-N
XLogP-0.36
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid
CID 18639227
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 15000922
(2S)-3-methyl-2-(3-methylpentanoylamino)butanoic acid
CID 104982198
(2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 119359647
(2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid
CID 119359893
(2R)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 119368410

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-hydroxy-7-(hydroxyamino)-7-oxoheptanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[3-hydroxy-7-(hydroxyamino)-7-oxoheptanoyl]amino]-3-methylbutanoic acid (CID 126677548) is (2R)-2-[[3-hydroxy-7-(hydroxyamino)-7-oxoheptanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[3-hydroxy-7-(hydroxyamino)-7-oxoheptanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[3-hydroxy-7-(hydroxyamino)-7-oxoheptanoyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CC(O)CCCC(=O)NO)C(=O)O.
What is the InChIKey of (2R)-2-[[3-hydroxy-7-(hydroxyamino)-7-oxoheptanoyl]amino]-3-methylbutanoic acid?
The InChIKey is ROKZVIFGEPAZDK-QHDYGNBISA-N. The full InChI is InChI=1S/C12H22N2O6/c1-7(2)11(12(18)19)13-10(17)6-8(15)4-3-5-9(16)14-20/h7-8,11,15,20H,3-6H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t8?,11-/m1/s1.
What are the key properties of (2R)-2-[[3-hydroxy-7-(hydroxyamino)-7-oxoheptanoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[3-hydroxy-7-(hydroxyamino)-7-oxoheptanoyl]amino]-3-methylbutanoic acid has a molecular weight of 290.32 g/mol, XLogP of -0.36, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-hydroxy-7-(hydroxyamino)-7-oxoheptanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 126677548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).