(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

C11H21NO4 — CID 54069607

IUPAC(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
SMILESC[C@@H](CCC(=O)OC(C)(C)C)[C@H](N)C(=O)O
InChIInChI=1S/C11H21NO4/c1-7(9(12)10(14)15)5-6-8(13)16-11(2,3)4/h7,9H,5-6,12H2,1-4H3,(H,14,15)/t7-,9-/m0/s1
InChIKeyMFLZFCSWACJPSI-CBAPKCEASA-N
MW231.29 g/mol
LogP1.16
Rot. Bonds5

About (2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (PubChem CID 54069607) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
PubChem CID54069607
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
SMILESC[C@@H](CCC(=O)OC(C)(C)C)[C@H](N)C(=O)O
InChIInChI=1S/C11H21NO4/c1-7(9(12)10(14)15)5-6-8(13)16-11(2,3)4/h7,9H,5-6,12H2,1-4H3,(H,14,15)/t7-,9-/m0/s1
InChIKeyMFLZFCSWACJPSI-CBAPKCEASA-N
XLogP1.16
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
tert-butyl (4R)-4-aminopentanoate
CID 58781983
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
tert-butyl 4-methylpentanoate
CID 14724205
tert-butyl 4,5-diaminopentanoate
CID 54288904
tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate
CID 23571828
(2R)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 86635226
(2S,3S)-2-amino-5-fluoro-3-methylpentanoic acid
CID 54172835
tert-butyl 4,8-diaminooctanoate
CID 155444691
(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 175962941
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
CID 70073990

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The IUPAC name of (2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (CID 54069607) is (2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The canonical SMILES for (2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is C[C@@H](CCC(=O)OC(C)(C)C)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The InChIKey is MFLZFCSWACJPSI-CBAPKCEASA-N. The full InChI is InChI=1S/C11H21NO4/c1-7(9(12)10(14)15)5-6-8(13)16-11(2,3)4/h7,9H,5-6,12H2,1-4H3,(H,14,15)/t7-,9-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid has a molecular weight of 231.29 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is sourced from PubChem (CID 54069607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).