(3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C10H18N2O5 — CID 12968427

IUPAC(3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C
InChIInChI=1S/C10H18N2O5/c1-5(2)8(10(16)17-3)12-9(15)6(11)4-7(13)14/h5-6,8H,4,11H2,1-3H3,(H,12,15)(H,13,14)/t6-,8-/m0/s1
InChIKeyPHESHZUMYFXPRE-XPUUQOCRSA-N
MW246.26 g/mol
LogP-0.90
Rot. Bonds6

About (3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 12968427) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID12968427
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name(3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C
InChIInChI=1S/C10H18N2O5/c1-5(2)8(10(16)17-3)12-9(15)6(11)4-7(13)14/h5-6,8H,4,11H2,1-3H3,(H,12,15)(H,13,14)/t6-,8-/m0/s1
InChIKeyPHESHZUMYFXPRE-XPUUQOCRSA-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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 12968427) is (3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is PHESHZUMYFXPRE-XPUUQOCRSA-N. The full InChI is InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17-3)12-9(15)6(11)4-7(13)14/h5-6,8H,4,11H2,1-3H3,(H,12,15)(H,13,14)/t6-,8-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-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 (3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 12968427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).