(2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid

C12H20N2O5 — CID 107826487

IUPAC(2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)N1CCC(C)C1)C(=O)O
InChIInChI=1S/C12H20N2O5/c1-8-5-6-14(7-8)12(18)13-9(11(16)17)3-4-10(15)19-2/h8-9H,3-7H2,1-2H3,(H,13,18)(H,16,17)/t8?,9-/m0/s1
InChIKeyIJUCEIKIIANWLZ-GKAPJAKFSA-N
MW272.30 g/mol
LogP0.44
Rot. Bonds5

About (2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid

(2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 107826487) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
PubChem CID107826487
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name(2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)N1CCC(C)C1)C(=O)O
InChIInChI=1S/C12H20N2O5/c1-8-5-6-14(7-8)12(18)13-9(11(16)17)3-4-10(15)19-2/h8-9H,3-7H2,1-2H3,(H,13,18)(H,16,17)/t8?,9-/m0/s1
InChIKeyIJUCEIKIIANWLZ-GKAPJAKFSA-N
XLogP0.44
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 82787410
(2R)-5-methoxy-2-[(3-methoxypyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107829496
(2R)-2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107826001
(2S)-5-ethoxy-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107039349
(2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107825523
(2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 107825972
(2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid
CID 107827626
5-amino-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 61188573
(2S)-5-methoxy-2-[(2-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107825515
(2R)-2-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107828378
5-methoxy-2-[(4-methylcyclohexanecarbonyl)amino]-5-oxopentanoic acid
CID 82786795
2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61186527

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid (CID 107826487) is (2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)N1CCC(C)C1)C(=O)O.
What is the InChIKey of (2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is IJUCEIKIIANWLZ-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-8-5-6-14(7-8)12(18)13-9(11(16)17)3-4-10(15)19-2/h8-9H,3-7H2,1-2H3,(H,13,18)(H,16,17)/t8?,9-/m0/s1.
What are the key properties of (2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid?
(2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 272.30 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 107826487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).