(2S)-2-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid

C11H20N2O6 — CID 114007399

IUPAC(2S)-2-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid
SMILESCOC(=O)C(NC(=O)NCC[C@H](O)C(=O)O)C(C)C
InChIInChI=1S/C11H20N2O6/c1-6(2)8(10(17)19-3)13-11(18)12-5-4-7(14)9(15)16/h6-8,14H,4-5H2,1-3H3,(H,15,16)(H2,12,13,18)/t7-,8?/m0/s1
InChIKeyLDVWQQSUNRXHBU-JAMMHHFISA-N
MW276.29 g/mol
LogP-0.68
Rot. Bonds7

About (2S)-2-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid

(2S)-2-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid (PubChem CID 114007399) has the molecular formula C11H20N2O6 and a molecular weight of 276.29 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid
PubChem CID114007399
Molecular FormulaC11H20N2O6
Molecular Weight276.29 g/mol
Exact Mass276.13
IUPAC Name(2S)-2-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid
SMILESCOC(=O)C(NC(=O)NCC[C@H](O)C(=O)O)C(C)C
InChIInChI=1S/C11H20N2O6/c1-6(2)8(10(17)19-3)13-11(18)12-5-4-7(14)9(15)16/h6-8,14H,4-5H2,1-3H3,(H,15,16)(H2,12,13,18)/t7-,8?/m0/s1
InChIKeyLDVWQQSUNRXHBU-JAMMHHFISA-N
XLogP-0.68
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841000
4-(but-3-en-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841105
methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
CID 3952798
(2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 107837790
4-(2,3-dimethylbutylcarbamoylamino)-2-hydroxybutanoic acid
CID 107840202
4-[[(2S)-2-aminopropanoyl]amino]-2-hydroxybutanoic acid
CID 107836163
(2R)-4-hydroxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid
CID 107827176
2-hydroxy-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 107838991
4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
CID 107836107
(2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 114007752
(2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid
CID 107840286
2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid (CID 114007399) is (2S)-2-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid is COC(=O)C(NC(=O)NCC[C@H](O)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid?
The InChIKey is LDVWQQSUNRXHBU-JAMMHHFISA-N. The full InChI is InChI=1S/C11H20N2O6/c1-6(2)8(10(17)19-3)13-11(18)12-5-4-7(14)9(15)16/h6-8,14H,4-5H2,1-3H3,(H,15,16)(H2,12,13,18)/t7-,8?/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid?
(2S)-2-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid has a molecular weight of 276.29 g/mol, XLogP of -0.68, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 114007399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).