methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate

C11H18N2O3 — CID 100927698

IUPACmethyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CCC#N)C(=O)OC
InChIInChI=1S/C11H18N2O3/c1-4-8(2)10(11(15)16-3)13-9(14)6-5-7-12/h8,10H,4-6H2,1-3H3,(H,13,14)/t8-,10-/m0/s1
InChIKeyCGDIOEPQFZGPFY-WPRPVWTQSA-N
MW226.28 g/mol
LogP0.99
Rot. Bonds6

About methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate

methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate (PubChem CID 100927698) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate
PubChem CID100927698
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CCC#N)C(=O)OC
InChIInChI=1S/C11H18N2O3/c1-4-8(2)10(11(15)16-3)13-9(14)6-5-7-12/h8,10H,4-6H2,1-3H3,(H,13,14)/t8-,10-/m0/s1
InChIKeyCGDIOEPQFZGPFY-WPRPVWTQSA-N
XLogP0.99
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate
CID 60851923
methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate
CID 86977052
methyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate
CID 120590169
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 2-[[2-[(3-methoxy-3-oxopropyl)-methylamino]acetyl]amino]-3-methylpentanoate
CID 62012650
methyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate
CID 88773797
ethyl 2-(3-chloropropanoylamino)-3-methylpentanoate
CID 82110698
methyl (2S,3R)-2-[[2-[2-hydroxyethyl(propyl)amino]acetyl]amino]-3-methylpentanoate
CID 98762908
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
methyl (2S,3S)-2-[[2-[2-hydroxyethyl(methyl)amino]acetyl]amino]-3-methylpentanoate
CID 94234133
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate (CID 100927698) is methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)CCC#N)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate?
The InChIKey is CGDIOEPQFZGPFY-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-8(2)10(11(15)16-3)13-9(14)6-5-7-12/h8,10H,4-6H2,1-3H3,(H,13,14)/t8-,10-/m0/s1.
What are the key properties of methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate?
methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate has a molecular weight of 226.28 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate is sourced from PubChem (CID 100927698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).