(2S)-5-ethoxy-2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid

C12H18N4O5 — CID 107039200

IUPAC(2S)-5-ethoxy-2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@H](NC(=O)c1n[nH]c(CC)n1)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-3-8-14-10(16-15-8)11(18)13-7(12(19)20)5-6-9(17)21-4-2/h7H,3-6H2,1-2H3,(H,13,18)(H,19,20)(H,14,15,16)/t7-/m0/s1
InChIKeyJEZFWQOBSQEQFV-ZETCQYMHSA-N
MW298.30 g/mol
LogP-0.11
Rot. Bonds8

About (2S)-5-ethoxy-2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid

(2S)-5-ethoxy-2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 107039200) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is (2S)-5-ethoxy-2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-ethoxy-2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid
PubChem CID107039200
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name(2S)-5-ethoxy-2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@H](NC(=O)c1n[nH]c(CC)n1)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-3-8-14-10(16-15-8)11(18)13-7(12(19)20)5-6-9(17)21-4-2/h7H,3-6H2,1-2H3,(H,13,18)(H,19,20)(H,14,15,16)/t7-/m0/s1
InChIKeyJEZFWQOBSQEQFV-ZETCQYMHSA-N
XLogP-0.11
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-5-ethoxy-2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786211
5-methoxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid
CID 82786590
(2R)-4-hydroxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid
CID 107822795
(2R)-4-hydroxy-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid
CID 114005016
(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039125
(2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid
CID 107039318
5-ethyl-N-octan-4-yl-1H-1,2,4-triazole-3-carboxamide
CID 114138257
(2S)-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820399
(2S)-5-ethoxy-2-[(2-methylfuran-3-carbonyl)amino]-5-oxopentanoic acid
CID 107039288
(2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid
CID 107039298
(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039281
(2S)-2-(cyclopropanecarbonylamino)-5-ethoxy-5-oxopentanoic acid
CID 107039185

Frequently Asked Questions

What is the IUPAC name of (2S)-5-ethoxy-2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-ethoxy-2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid (CID 107039200) is (2S)-5-ethoxy-2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-ethoxy-2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-ethoxy-2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid is CCOC(=O)CC[C@H](NC(=O)c1n[nH]c(CC)n1)C(=O)O.
What is the InChIKey of (2S)-5-ethoxy-2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is JEZFWQOBSQEQFV-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-3-8-14-10(16-15-8)11(18)13-7(12(19)20)5-6-9(17)21-4-2/h7H,3-6H2,1-2H3,(H,13,18)(H,19,20)(H,14,15,16)/t7-/m0/s1.
What are the key properties of (2S)-5-ethoxy-2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid?
(2S)-5-ethoxy-2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 298.30 g/mol, XLogP of -0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-ethoxy-2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 107039200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).