(2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid

C11H18N2O5 — CID 114005134

IUPAC(2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)C1CCNC1)C(=O)O
InChIInChI=1S/C11H18N2O5/c1-18-9(14)3-2-8(11(16)17)13-10(15)7-4-5-12-6-7/h7-8,12H,2-6H2,1H3,(H,13,15)(H,16,17)/t7?,8-/m0/s1
InChIKeyPSHNDTUKHAAGAQ-MQWKRIRWSA-N
MW258.27 g/mol
LogP-0.88
Rot. Bonds6

About (2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid

(2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid (PubChem CID 114005134) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid
PubChem CID114005134
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name(2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)C1CCNC1)C(=O)O
InChIInChI=1S/C11H18N2O5/c1-18-9(14)3-2-8(11(16)17)13-10(15)7-4-5-12-6-7/h7-8,12H,2-6H2,1H3,(H,13,15)(H,16,17)/t7?,8-/m0/s1
InChIKeyPSHNDTUKHAAGAQ-MQWKRIRWSA-N
XLogP-0.88
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-5-amino-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid
CID 114006040
(2R)-4-hydroxy-2-(pyrrolidine-3-carbonylamino)butanoic acid
CID 107825270
(2S)-2-(pyrrolidine-3-carbonylamino)hexanoic acid
CID 107146972
5-methoxy-2-[(4-methylcyclohexanecarbonyl)amino]-5-oxopentanoic acid
CID 82786795
5-methoxy-5-oxo-2-[(2-piperidin-4-ylacetyl)amino]pentanoic acid
CID 82786150
(2S)-5-methoxy-2-(morpholine-2-carbonylamino)-5-oxopentanoic acid
CID 107824146
(2S)-5-methoxy-5-oxo-2-[(5-oxopyrrolidine-3-carbonyl)amino]pentanoic acid
CID 107820415
4-methoxy-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid
CID 81139656
(2R)-5-methoxy-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 103870572
5-methoxy-5-oxo-2-[(2-piperidin-4-yloxyacetyl)amino]pentanoic acid
CID 82781715
(2R)-5-methoxy-5-oxo-2-(3-piperidin-3-ylpropanoylamino)pentanoic acid
CID 107824462
(2S)-5-methoxy-5-oxo-2-(3-piperidin-3-ylpropanoylamino)pentanoic acid
CID 107824344

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid?
The IUPAC name of (2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid (CID 114005134) is (2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid?
The canonical SMILES for (2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid is COC(=O)CC[C@H](NC(=O)C1CCNC1)C(=O)O.
What is the InChIKey of (2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid?
The InChIKey is PSHNDTUKHAAGAQ-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-18-9(14)3-2-8(11(16)17)13-10(15)7-4-5-12-6-7/h7-8,12H,2-6H2,1H3,(H,13,15)(H,16,17)/t7?,8-/m0/s1.
What are the key properties of (2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid?
(2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid has a molecular weight of 258.27 g/mol, XLogP of -0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid is sourced from PubChem (CID 114005134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).