methyl 2-[(2-cyano-2-propylpentanoyl)amino]-3-hydroxypropanoate

C13H22N2O4 — CID 107856877

IUPACmethyl 2-[(2-cyano-2-propylpentanoyl)amino]-3-hydroxypropanoate
SMILESCCCC(C#N)(CCC)C(=O)NC(CO)C(=O)OC
InChIInChI=1S/C13H22N2O4/c1-4-6-13(9-14,7-5-2)12(18)15-10(8-16)11(17)19-3/h10,16H,4-8H2,1-3H3,(H,15,18)
InChIKeyXOZKAAXIMSVVDF-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.75
Rot. Bonds8

About methyl 2-[(2-cyano-2-propylpentanoyl)amino]-3-hydroxypropanoate

methyl 2-[(2-cyano-2-propylpentanoyl)amino]-3-hydroxypropanoate (PubChem CID 107856877) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 2-[(2-cyano-2-propylpentanoyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-cyano-2-propylpentanoyl)amino]-3-hydroxypropanoate
PubChem CID107856877
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Namemethyl 2-[(2-cyano-2-propylpentanoyl)amino]-3-hydroxypropanoate
SMILESCCCC(C#N)(CCC)C(=O)NC(CO)C(=O)OC
InChIInChI=1S/C13H22N2O4/c1-4-6-13(9-14,7-5-2)12(18)15-10(8-16)11(17)19-3/h10,16H,4-8H2,1-3H3,(H,15,18)
InChIKeyXOZKAAXIMSVVDF-UHFFFAOYSA-N
XLogP0.75
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-N-(1-hydroxy-3-methoxypropan-2-yl)-2-propylpentanamide
CID 106188923
2-cyano-N-[(1S)-2-hydroxy-1-phenylethyl]-2-propylpentanamide
CID 107863380
2-cyano-N-hex-1-yn-3-yl-2-propylpentanamide
CID 114161366
2-cyano-N-(2-methoxy-2-methylpropyl)-2-propylpentanamide
CID 113450294
methyl 2-(cyanoamino)-3-hydroxypropanoate
CID 107856866
2-cyano-N',N'-dimethyl-2-propylpentanehydrazide
CID 83016357
methyl 2-(carbamoylamino)-3-hydroxypropanoate
CID 43311462
2-cyano-2-ethyl-N-(1-hydroxy-3-methylbutan-2-yl)butanamide
CID 79250416
2-cyano-2-ethyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]butanamide
CID 79249849
2-cyano-N-(5-hydroxy-4-methylpentyl)-2-propylpentanamide
CID 106161676
2-cyano-N-(1-cyclohexylethyl)-2-propylpentanamide
CID 62405447
2-[(2-cyano-2-propylpentanoyl)amino]ethyl carbamate
CID 83210197

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyano-2-propylpentanoyl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(2-cyano-2-propylpentanoyl)amino]-3-hydroxypropanoate (CID 107856877) is methyl 2-[(2-cyano-2-propylpentanoyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(2-cyano-2-propylpentanoyl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(2-cyano-2-propylpentanoyl)amino]-3-hydroxypropanoate is CCCC(C#N)(CCC)C(=O)NC(CO)C(=O)OC.
What is the InChIKey of methyl 2-[(2-cyano-2-propylpentanoyl)amino]-3-hydroxypropanoate?
The InChIKey is XOZKAAXIMSVVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-4-6-13(9-14,7-5-2)12(18)15-10(8-16)11(17)19-3/h10,16H,4-8H2,1-3H3,(H,15,18).
What are the key properties of methyl 2-[(2-cyano-2-propylpentanoyl)amino]-3-hydroxypropanoate?
methyl 2-[(2-cyano-2-propylpentanoyl)amino]-3-hydroxypropanoate has a molecular weight of 270.33 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyano-2-propylpentanoyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 107856877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).