(3S)-4-methoxy-4-oxo-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid

C15H23N3O6 — CID 102324393

IUPAC(3S)-4-methoxy-4-oxo-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
InChIInChI=1S/C15H23N3O6/c1-24-15(23)10(8-12(19)20)17-13(21)11-5-3-7-18(11)14(22)9-4-2-6-16-9/h9-11,16H,2-8H2,1H3,(H,17,21)(H,19,20)/t9-,10-,11-/m0/s1
InChIKeyGDZCNXFJHIVVLA-DCAQKATOSA-N
MW341.36 g/mol
LogP-1.14
Rot. Bonds6

About (3S)-4-methoxy-4-oxo-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid

(3S)-4-methoxy-4-oxo-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 102324393) has the molecular formula C15H23N3O6 and a molecular weight of 341.36 g/mol. Its IUPAC name is (3S)-4-methoxy-4-oxo-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-methoxy-4-oxo-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID102324393
Molecular FormulaC15H23N3O6
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Name(3S)-4-methoxy-4-oxo-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
InChIInChI=1S/C15H23N3O6/c1-24-15(23)10(8-12(19)20)17-13(21)11-5-3-7-18(11)14(22)9-4-2-6-16-9/h9-11,16H,2-8H2,1H3,(H,17,21)(H,19,20)/t9-,10-,11-/m0/s1
InChIKeyGDZCNXFJHIVVLA-DCAQKATOSA-N
XLogP-1.14
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-4-methoxy-4-oxo-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

[(2R)-3-methoxy-3-oxo-2-[[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propyl]phosphonic acid
CID 132969683
(2S)-4-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 11858292
(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 175766347
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 10234475
2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 175822777
(2S)-N-methyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 93376645
(2R)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
CID 175938345
2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]acetic acid
CID 175732650
1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 61158797
(2S)-N-cyclopropyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 93369523
2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2R)-2-[[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 175974220
acetic acid;(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175939790

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methoxy-4-oxo-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (3S)-4-methoxy-4-oxo-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid (CID 102324393) is (3S)-4-methoxy-4-oxo-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-methoxy-4-oxo-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-methoxy-4-oxo-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid is COC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1.
What is the InChIKey of (3S)-4-methoxy-4-oxo-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is GDZCNXFJHIVVLA-DCAQKATOSA-N. The full InChI is InChI=1S/C15H23N3O6/c1-24-15(23)10(8-12(19)20)17-13(21)11-5-3-7-18(11)14(22)9-4-2-6-16-9/h9-11,16H,2-8H2,1H3,(H,17,21)(H,19,20)/t9-,10-,11-/m0/s1.
What are the key properties of (3S)-4-methoxy-4-oxo-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
(3S)-4-methoxy-4-oxo-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 341.36 g/mol, XLogP of -1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methoxy-4-oxo-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 102324393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).