ethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate

C12H23NO3 — CID 12042577

IUPACethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate
SMILESCCOC(=O)[C@](CC)(CC(C)C)NC(C)=O
InChIInChI=1S/C12H23NO3/c1-6-12(8-9(3)4,13-10(5)14)11(15)16-7-2/h9H,6-8H2,1-5H3,(H,13,14)/t12-/m0/s1
InChIKeyLRLALKWDKUDWIS-LBPRGKRZSA-N
MW229.32 g/mol
LogP1.88
Rot. Bonds6

About ethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate

ethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate (PubChem CID 12042577) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate
PubChem CID12042577
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate
SMILESCCOC(=O)[C@](CC)(CC(C)C)NC(C)=O
InChIInChI=1S/C12H23NO3/c1-6-12(8-9(3)4,13-10(5)14)11(15)16-7-2/h9H,6-8H2,1-5H3,(H,13,14)/t12-/m0/s1
InChIKeyLRLALKWDKUDWIS-LBPRGKRZSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-acetamido-2-ethyl-3-methylbutanoate
CID 101214772
ethyl 2-acetamido-2-[(3,3-difluorocyclobutyl)methyl]butanoate
CID 58246758
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
ethyl 2-(cyclopentylamino)-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868165
ethyl 2-anilino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868091
ethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate
CID 88577080
ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate
CID 40526838
2-acetamido-2-ethyl-4-methylhexanoic acid
CID 63702394
ethyl 2-(cyclopropylamino)-2-ethyl-4-methylhexanoate
CID 60796428
methyl 2-acetamido-2,4-dimethylpentanoate
CID 24978228
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333
ethyl 2,4-dimethyl-2-(2-methylpropylamino)pentanoate
CID 61001690

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate (CID 12042577) is ethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate is CCOC(=O)[C@](CC)(CC(C)C)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate?
The InChIKey is LRLALKWDKUDWIS-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-12(8-9(3)4,13-10(5)14)11(15)16-7-2/h9H,6-8H2,1-5H3,(H,13,14)/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate?
ethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate has a molecular weight of 229.32 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate is sourced from PubChem (CID 12042577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).