2-acetamido-5-(ethylamino)-5-oxopentanoic acid

C27H48N6O12 — CID 158833796

IUPAC2-acetamido-5-(ethylamino)-5-oxopentanoic acid
SMILESCCNC(=O)CCC(NC(C)=O)C(=O)O.CCNC(=O)CCC(NC(C)=O)C(=O)O.CCNC(=O)CCC(NC(C)=O)C(=O)O
InChIInChI=1S/3C9H16N2O4/c3*1-3-10-8(13)5-4-7(9(14)15)11-6(2)12/h3*7H,3-5H2,1-2H3,(H,10,13)(H,11,12)(H,14,15)
InChIKeyIXJJZMYAXJJOPB-UHFFFAOYSA-N
MW648.71 g/mol
LogP-1.52
Rot. Bonds18

About 2-acetamido-5-(ethylamino)-5-oxopentanoic acid

2-acetamido-5-(ethylamino)-5-oxopentanoic acid (PubChem CID 158833796) has the molecular formula C27H48N6O12 and a molecular weight of 648.71 g/mol. Its IUPAC name is 2-acetamido-5-(ethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name2-acetamido-5-(ethylamino)-5-oxopentanoic acid
PubChem CID158833796
Molecular FormulaC27H48N6O12
Molecular Weight648.71 g/mol
Exact Mass648.33
IUPAC Name2-acetamido-5-(ethylamino)-5-oxopentanoic acid
SMILESCCNC(=O)CCC(NC(C)=O)C(=O)O.CCNC(=O)CCC(NC(C)=O)C(=O)O.CCNC(=O)CCC(NC(C)=O)C(=O)O
InChIInChI=1S/3C9H16N2O4/c3*1-3-10-8(13)5-4-7(9(14)15)11-6(2)12/h3*7H,3-5H2,1-2H3,(H,10,13)(H,11,12)(H,14,15)
InChIKeyIXJJZMYAXJJOPB-UHFFFAOYSA-N
XLogP-1.52
TPSA286.50 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 5-1.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123522191
(2R)-2-acetamidopentanedioic acid
CID 161394708
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
CID 167256422
sodium;(2S)-2-acetamidopentanedioic acid;hydride
CID 174759802
(2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 134482695
2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-oxo-4-[[6-oxo-5-(propylamino)heptyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123418902
2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 88990702
(2S)-5-amino-2-[[(2S)-2-amino-5-(ethylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 87920148

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-(ethylamino)-5-oxopentanoic acid?
The IUPAC name of 2-acetamido-5-(ethylamino)-5-oxopentanoic acid (CID 158833796) is 2-acetamido-5-(ethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 2-acetamido-5-(ethylamino)-5-oxopentanoic acid?
The canonical SMILES for 2-acetamido-5-(ethylamino)-5-oxopentanoic acid is CCNC(=O)CCC(NC(C)=O)C(=O)O.CCNC(=O)CCC(NC(C)=O)C(=O)O.CCNC(=O)CCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-5-(ethylamino)-5-oxopentanoic acid?
The InChIKey is IXJJZMYAXJJOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H16N2O4/c3*1-3-10-8(13)5-4-7(9(14)15)11-6(2)12/h3*7H,3-5H2,1-2H3,(H,10,13)(H,11,12)(H,14,15).
What are the key properties of 2-acetamido-5-(ethylamino)-5-oxopentanoic acid?
2-acetamido-5-(ethylamino)-5-oxopentanoic acid has a molecular weight of 648.71 g/mol, XLogP of -1.52, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-(ethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 158833796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).