methyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate

C12H24N2O4 — CID 120590169

IUPACmethyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CC(CN)OC)C(=O)OC
InChIInChI=1S/C12H24N2O4/c1-5-8(2)11(12(16)18-4)14-10(15)6-9(7-13)17-3/h8-9,11H,5-7,13H2,1-4H3,(H,14,15)/t8-,9?,11-/m0/s1
InChIKeyWDNOYMFLZIZCKJ-QCZWPSDZSA-N
MW260.33 g/mol
LogP0.05
Rot. Bonds8

About methyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate

methyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate (PubChem CID 120590169) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate
PubChem CID120590169
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Namemethyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CC(CN)OC)C(=O)OC
InChIInChI=1S/C12H24N2O4/c1-5-8(2)11(12(16)18-4)14-10(15)6-9(7-13)17-3/h8-9,11H,5-7,13H2,1-4H3,(H,14,15)/t8-,9?,11-/m0/s1
InChIKeyWDNOYMFLZIZCKJ-QCZWPSDZSA-N
XLogP0.05
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-(3-ethylpentan-2-yl)-3-methoxybutanamide
CID 103155921
methyl 2-[(4-amino-3-ethoxybutanoyl)amino]-3-methylbutanoate
CID 114227387
4-amino-3-methoxy-N-(3-methylbutan-2-yl)butanamide
CID 103154290
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate
CID 60851923
methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate
CID 86977052
4-amino-3-methoxy-N-pent-4-en-2-ylbutanamide
CID 103156652
4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methoxybutanamide
CID 103156180
(2S)-3-methyl-2-(3-methylbutanoylamino)pentanamide
CID 87725663
methyl 2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoate
CID 61146510
4-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302746
methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate
CID 100927698
4-amino-N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-3-methoxybutanamide
CID 120587324

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate (CID 120590169) is methyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)CC(CN)OC)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate?
The InChIKey is WDNOYMFLZIZCKJ-QCZWPSDZSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-5-8(2)11(12(16)18-4)14-10(15)6-9(7-13)17-3/h8-9,11H,5-7,13H2,1-4H3,(H,14,15)/t8-,9?,11-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate?
methyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate has a molecular weight of 260.33 g/mol, XLogP of 0.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate is sourced from PubChem (CID 120590169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).