methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate

C16H28N2O8 — CID 102349924

IUPACmethyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C16H28N2O8/c1-7(2)9(15(23)25-5)17-13(21)11(19)12(20)14(22)18-10(8(3)4)16(24)26-6/h7-12,19-20H,1-6H3,(H,17,21)(H,18,22)/t9-,10-,11+,12+/m0/s1
InChIKeyCHUSEZFHSXMXJV-NNYUYHANSA-N
MW376.41 g/mol
LogP-1.66
Rot. Bonds9

About methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate (PubChem CID 102349924) has the molecular formula C16H28N2O8 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate
PubChem CID102349924
Molecular FormulaC16H28N2O8
Molecular Weight376.41 g/mol
Exact Mass376.18
IUPAC Namemethyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C16H28N2O8/c1-7(2)9(15(23)25-5)17-13(21)11(19)12(20)14(22)18-10(8(3)4)16(24)26-6/h7-12,19-20H,1-6H3,(H,17,21)(H,18,22)/t9-,10-,11+,12+/m0/s1
InChIKeyCHUSEZFHSXMXJV-NNYUYHANSA-N
XLogP-1.66
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 113353339
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
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methyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate
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methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate
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methyl (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-methylbutanoate
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methyl 2-hydrazinyl-3-methylbutanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate (CID 102349924) is methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate?
The InChIKey is CHUSEZFHSXMXJV-NNYUYHANSA-N. The full InChI is InChI=1S/C16H28N2O8/c1-7(2)9(15(23)25-5)17-13(21)11(19)12(20)14(22)18-10(8(3)4)16(24)26-6/h7-12,19-20H,1-6H3,(H,17,21)(H,18,22)/t9-,10-,11+,12+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate has a molecular weight of 376.41 g/mol, XLogP of -1.66, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 102349924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).