3-[[(2S,3R)-3-[[(4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidine-2-carbonyl]amino]oxan-2-yl]methoxy]propanoic acid

C19H31N5O6 — CID 166444203

IUPAC3-[[(2S,3R)-3-[[(4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidine-2-carbonyl]amino]oxan-2-yl]methoxy]propanoic acid
SMILESCCn1cc(CO[C@H]2CNC(C(=O)N[C@@H]3CCCO[C@@H]3COCCC(=O)O)C2)nn1
InChIInChI=1S/C19H31N5O6/c1-2-24-10-13(22-23-24)11-30-14-8-16(20-9-14)19(27)21-15-4-3-6-29-17(15)12-28-7-5-18(25)26/h10,14-17,20H,2-9,11-12H2,1H3,(H,21,27)(H,25,26)/t14-,15-,16?,17-/m1/s1
InChIKeyFPORXFQSNFUXTJ-FRBBGCKASA-N
MW425.49 g/mol
LogP-0.30
Rot. Bonds11

About 3-[[(2S,3R)-3-[[(4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidine-2-carbonyl]amino]oxan-2-yl]methoxy]propanoic acid

3-[[(2S,3R)-3-[[(4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidine-2-carbonyl]amino]oxan-2-yl]methoxy]propanoic acid (PubChem CID 166444203) has the molecular formula C19H31N5O6 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[[(2S,3R)-3-[[(4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidine-2-carbonyl]amino]oxan-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,3R)-3-[[(4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidine-2-carbonyl]amino]oxan-2-yl]methoxy]propanoic acid
PubChem CID166444203
Molecular FormulaC19H31N5O6
Molecular Weight425.49 g/mol
Exact Mass425.23
IUPAC Name3-[[(2S,3R)-3-[[(4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidine-2-carbonyl]amino]oxan-2-yl]methoxy]propanoic acid
SMILESCCn1cc(CO[C@H]2CNC(C(=O)N[C@@H]3CCCO[C@@H]3COCCC(=O)O)C2)nn1
InChIInChI=1S/C19H31N5O6/c1-2-24-10-13(22-23-24)11-30-14-8-16(20-9-14)19(27)21-15-4-3-6-29-17(15)12-28-7-5-18(25)26/h10,14-17,20H,2-9,11-12H2,1H3,(H,21,27)(H,25,26)/t14-,15-,16?,17-/m1/s1
InChIKeyFPORXFQSNFUXTJ-FRBBGCKASA-N
XLogP-0.30
TPSA136.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[(2S,3R)-3-[[(4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidine-2-carbonyl]amino]oxan-2-yl]methoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R)-3-[[(4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidine-2-carbonyl]amino]oxan-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2S,3R)-3-[[(4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidine-2-carbonyl]amino]oxan-2-yl]methoxy]propanoic acid (CID 166444203) is 3-[[(2S,3R)-3-[[(4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidine-2-carbonyl]amino]oxan-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2S,3R)-3-[[(4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidine-2-carbonyl]amino]oxan-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2S,3R)-3-[[(4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidine-2-carbonyl]amino]oxan-2-yl]methoxy]propanoic acid is CCn1cc(CO[C@H]2CNC(C(=O)N[C@@H]3CCCO[C@@H]3COCCC(=O)O)C2)nn1.
What is the InChIKey of 3-[[(2S,3R)-3-[[(4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidine-2-carbonyl]amino]oxan-2-yl]methoxy]propanoic acid?
The InChIKey is FPORXFQSNFUXTJ-FRBBGCKASA-N. The full InChI is InChI=1S/C19H31N5O6/c1-2-24-10-13(22-23-24)11-30-14-8-16(20-9-14)19(27)21-15-4-3-6-29-17(15)12-28-7-5-18(25)26/h10,14-17,20H,2-9,11-12H2,1H3,(H,21,27)(H,25,26)/t14-,15-,16?,17-/m1/s1.
What are the key properties of 3-[[(2S,3R)-3-[[(4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidine-2-carbonyl]amino]oxan-2-yl]methoxy]propanoic acid?
3-[[(2S,3R)-3-[[(4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidine-2-carbonyl]amino]oxan-2-yl]methoxy]propanoic acid has a molecular weight of 425.49 g/mol, XLogP of -0.30, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R)-3-[[(4R)-4-[(1-ethyltriazol-4-yl)methoxy]pyrrolidine-2-carbonyl]amino]oxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 166444203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).