ethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate

C12H23NO3 — CID 143719664

IUPACethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)CCNC(=O)C(C)(C)C
InChIInChI=1S/C12H23NO3/c1-6-16-10(14)9(2)7-8-13-11(15)12(3,4)5/h9H,6-8H2,1-5H3,(H,13,15)/t9-/m1/s1
InChIKeyXHHSOAUHZZTIIZ-SECBINFHSA-N
MW229.32 g/mol
LogP1.74
Rot. Bonds5

About ethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate

ethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate (PubChem CID 143719664) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate
PubChem CID143719664
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)CCNC(=O)C(C)(C)C
InChIInChI=1S/C12H23NO3/c1-6-16-10(14)9(2)7-8-13-11(15)12(3,4)5/h9H,6-8H2,1-5H3,(H,13,15)/t9-/m1/s1
InChIKeyXHHSOAUHZZTIIZ-SECBINFHSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-methoxy-2,6-dimethylheptanoate
CID 118230502
N-(3-aminobutyl)-2,2-dimethylbutanamide
CID 63253929
ethyl 2-methylhexanoate
CID 12714009
N-(2-aminoethyl)-2,2-dimethylpropanamide;hydrochloride
CID 47002886
diethyl 2-(2,2-dimethylpropanoylamino)propanedioate
CID 43423034
ethyl 5-methoxy-2,5-dimethylhexanoate
CID 154290351
ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate
CID 116537631
ethyl (2R,3R)-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylpentanoate
CID 95782318
2,2-dimethyl-N-tetradecylpropanamide
CID 11220230
diethyl (2S)-2-methylpentanedioate
CID 89120789
N-(aminomethyl)-2,2-dimethylpropanamide
CID 134421146
N-(3-ethoxypropyl)-2,2-dimethylpropanamide
CID 60717995

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate?
The IUPAC name of ethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate (CID 143719664) is ethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate.
What is the SMILES notation for ethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate?
The canonical SMILES for ethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate is CCOC(=O)[C@H](C)CCNC(=O)C(C)(C)C.
What is the InChIKey of ethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate?
The InChIKey is XHHSOAUHZZTIIZ-SECBINFHSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-16-10(14)9(2)7-8-13-11(15)12(3,4)5/h9H,6-8H2,1-5H3,(H,13,15)/t9-/m1/s1.
What are the key properties of ethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate?
ethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate has a molecular weight of 229.32 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate is sourced from PubChem (CID 143719664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).