(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-4-methoxy-4-oxobutanoic acid

C10H18N2O5 — CID 113307659

IUPAC(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)C(C)(C)CN)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-10(2,5-11)9(16)12-6(8(14)15)4-7(13)17-3/h6H,4-5,11H2,1-3H3,(H,12,16)(H,14,15)/t6-/m0/s1
InChIKeyOFRHJXAGJVWJEM-LURJTMIESA-N
MW246.26 g/mol
LogP-0.90
Rot. Bonds6

About (2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 113307659) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is (2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-4-methoxy-4-oxobutanoic acid
PubChem CID113307659
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)C(C)(C)CN)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-10(2,5-11)9(16)12-6(8(14)15)4-7(13)17-3/h6H,4-5,11H2,1-3H3,(H,12,16)(H,14,15)/t6-/m0/s1
InChIKeyOFRHJXAGJVWJEM-LURJTMIESA-N
XLogP-0.90
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-4-methoxy-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-methoxy-2-[(2-methoxy-2-methylpropanoyl)amino]-4-oxobutanoic acid
CID 103018649
5-amino-2-[(3-amino-2,2-dimethylpropanoyl)amino]-5-oxopentanoic acid
CID 115426530
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]hexanoic acid
CID 107146867
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
(2R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]hexanedioic acid
CID 107835553
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
(2S)-2-[(2-tert-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307462
(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 103870495
(2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid
CID 104965263
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307403
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
CID 30053119

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-4-methoxy-4-oxobutanoic acid (CID 113307659) is (2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)C(C)(C)CN)C(=O)O.
What is the InChIKey of (2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is OFRHJXAGJVWJEM-LURJTMIESA-N. The full InChI is InChI=1S/C10H18N2O5/c1-10(2,5-11)9(16)12-6(8(14)15)4-7(13)17-3/h6H,4-5,11H2,1-3H3,(H,12,16)(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 246.26 g/mol, XLogP of -0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 113307659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).