(2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid

C13H16N2O6 — CID 107039318

IUPAC(2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(=O)[nH]c1)C(=O)O
InChIInChI=1S/C13H16N2O6/c1-2-21-11(17)6-4-9(13(19)20)15-12(18)8-3-5-10(16)14-7-8/h3,5,7,9H,2,4,6H2,1H3,(H,14,16)(H,15,18)(H,19,20)/t9-/m0/s1
InChIKeyPPMFNPCMNBQZAM-VIFPVBQESA-N
MW296.28 g/mol
LogP-0.10
Rot. Bonds7

About (2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid

(2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid (PubChem CID 107039318) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is (2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid
PubChem CID107039318
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name(2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(=O)[nH]c1)C(=O)O
InChIInChI=1S/C13H16N2O6/c1-2-21-11(17)6-4-9(13(19)20)15-12(18)8-3-5-10(16)14-7-8/h3,5,7,9H,2,4,6H2,1H3,(H,14,16)(H,15,18)(H,19,20)/t9-/m0/s1
InChIKeyPPMFNPCMNBQZAM-VIFPVBQESA-N
XLogP-0.10
TPSA125.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid
CID 107039298
5-ethoxy-2-[[4-[ethyl(prop-2-ynyl)amino]benzoyl]amino]-5-oxopentanoic acid
CID 118527092
(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039125
(2S)-5-ethoxy-2-[(2-methylfuran-3-carbonyl)amino]-5-oxopentanoic acid
CID 107039288
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
6-oxo-1H-pyridine-3-carbohydrazide
CID 11051863
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
(2R)-5-methoxy-5-oxo-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]pentanoic acid
CID 107820744
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039188
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
CID 123619721
N-(4-methoxybutan-2-yl)-6-oxo-1H-pyridine-3-carboxamide
CID 62612412
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432

Frequently Asked Questions

What is the IUPAC name of (2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid (CID 107039318) is (2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid is CCOC(=O)CC[C@H](NC(=O)c1ccc(=O)[nH]c1)C(=O)O.
What is the InChIKey of (2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid?
The InChIKey is PPMFNPCMNBQZAM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N2O6/c1-2-21-11(17)6-4-9(13(19)20)15-12(18)8-3-5-10(16)14-7-8/h3,5,7,9H,2,4,6H2,1H3,(H,14,16)(H,15,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid?
(2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid has a molecular weight of 296.28 g/mol, XLogP of -0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 107039318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).