(2S)-2-[acetyl(ethyl)amino]-2-ethylbutanedioic acid

C10H17NO5 — CID 54047371

IUPAC(2S)-2-[acetyl(ethyl)amino]-2-ethylbutanedioic acid
SMILESCCN(C(C)=O)[C@@](CC)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H17NO5/c1-4-10(9(15)16,6-8(13)14)11(5-2)7(3)12/h4-6H2,1-3H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyLQMSOYAQNYESHX-JTQLQIEISA-N
MW231.25 g/mol
LogP0.56
Rot. Bonds6

About (2S)-2-[acetyl(ethyl)amino]-2-ethylbutanedioic acid

(2S)-2-[acetyl(ethyl)amino]-2-ethylbutanedioic acid (PubChem CID 54047371) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2S)-2-[acetyl(ethyl)amino]-2-ethylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl(ethyl)amino]-2-ethylbutanedioic acid
PubChem CID54047371
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name(2S)-2-[acetyl(ethyl)amino]-2-ethylbutanedioic acid
SMILESCCN(C(C)=O)[C@@](CC)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H17NO5/c1-4-10(9(15)16,6-8(13)14)11(5-2)7(3)12/h4-6H2,1-3H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyLQMSOYAQNYESHX-JTQLQIEISA-N
XLogP0.56
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-chlorobenzoyl)-ethylamino]-2-ethylbutanedioic acid
CID 22796477
2-[[4-[[4-[1,2-dicarboxybutan-2-yl(ethyl)amino]cyclohexyl]methyl]cyclohexyl]-ethylamino]-2-ethylbutanedioic acid
CID 138469893
2-[acetyl(propyl)amino]-2-propylpentanoic acid
CID 55233791
2-[acetyl(ethyl)amino]-2-phenylbutanoic acid
CID 63701693
2-[[2-[acetyl(methyl)amino]acetyl]-ethylamino]-2-methylpropanoic acid
CID 62818406
2-[bis(2-methoxyethyl)amino]-2-ethylbutanoic acid
CID 114989592
(diacetylamino) 3,3-dimethylpentanoate
CID 157202172
(2R)-2-ethyl-2-hydroxybutanedioic acid
CID 5280519
2-[acetyl(ethyl)amino]-2-methylnonanoic acid
CID 63701700
2-[cyclopropylmethyl(methyl)amino]-2-ethylbutanoic acid
CID 114987688
2-[(2-amino-2-methylbutanoyl)-ethylamino]-2-methylpropanoic acid
CID 79811560
3-ethyl-3-hydroxypentanoic acid
CID 11513768

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(ethyl)amino]-2-ethylbutanedioic acid?
The IUPAC name of (2S)-2-[acetyl(ethyl)amino]-2-ethylbutanedioic acid (CID 54047371) is (2S)-2-[acetyl(ethyl)amino]-2-ethylbutanedioic acid.
What is the SMILES notation for (2S)-2-[acetyl(ethyl)amino]-2-ethylbutanedioic acid?
The canonical SMILES for (2S)-2-[acetyl(ethyl)amino]-2-ethylbutanedioic acid is CCN(C(C)=O)[C@@](CC)(CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[acetyl(ethyl)amino]-2-ethylbutanedioic acid?
The InChIKey is LQMSOYAQNYESHX-JTQLQIEISA-N. The full InChI is InChI=1S/C10H17NO5/c1-4-10(9(15)16,6-8(13)14)11(5-2)7(3)12/h4-6H2,1-3H3,(H,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[acetyl(ethyl)amino]-2-ethylbutanedioic acid?
(2S)-2-[acetyl(ethyl)amino]-2-ethylbutanedioic acid has a molecular weight of 231.25 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(ethyl)amino]-2-ethylbutanedioic acid is sourced from PubChem (CID 54047371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).