7-[3-[[(2R,3R)-3-hydroxy-2-methylbutyl]amino]prop-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid

C19H25NO4 — CID 68883250

IUPAC7-[3-[[(2R,3R)-3-hydroxy-2-methylbutyl]amino]prop-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid
SMILESC[C@H](CNCC#Cc1cc2c(c(C(=O)O)c1)OCCCC2)[C@@H](C)O
InChIInChI=1S/C19H25NO4/c1-13(14(2)21)12-20-8-5-6-15-10-16-7-3-4-9-24-18(16)17(11-15)19(22)23/h10-11,13-14,20-21H,3-4,7-9,12H2,1-2H3,(H,22,23)/t13-,14-/m1/s1
InChIKeyZILXWLRLMGXVBA-ZIAGYGMSSA-N
MW331.41 g/mol
LogP2.06
Rot. Bonds5

About 7-[3-[[(2R,3R)-3-hydroxy-2-methylbutyl]amino]prop-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid

7-[3-[[(2R,3R)-3-hydroxy-2-methylbutyl]amino]prop-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid (PubChem CID 68883250) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 7-[3-[[(2R,3R)-3-hydroxy-2-methylbutyl]amino]prop-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid.

Molecular Properties

Compound Name7-[3-[[(2R,3R)-3-hydroxy-2-methylbutyl]amino]prop-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid
PubChem CID68883250
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name7-[3-[[(2R,3R)-3-hydroxy-2-methylbutyl]amino]prop-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid
SMILESC[C@H](CNCC#Cc1cc2c(c(C(=O)O)c1)OCCCC2)[C@@H](C)O
InChIInChI=1S/C19H25NO4/c1-13(14(2)21)12-20-8-5-6-15-10-16-7-3-4-9-24-18(16)17(11-15)19(22)23/h10-11,13-14,20-21H,3-4,7-9,12H2,1-2H3,(H,22,23)/t13-,14-/m1/s1
InChIKeyZILXWLRLMGXVBA-ZIAGYGMSSA-N
XLogP2.06
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[(2R,3R)-3-hydroxy-2-methylbutyl]amino]prop-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid?
The IUPAC name of 7-[3-[[(2R,3R)-3-hydroxy-2-methylbutyl]amino]prop-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid (CID 68883250) is 7-[3-[[(2R,3R)-3-hydroxy-2-methylbutyl]amino]prop-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid.
What is the SMILES notation for 7-[3-[[(2R,3R)-3-hydroxy-2-methylbutyl]amino]prop-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid?
The canonical SMILES for 7-[3-[[(2R,3R)-3-hydroxy-2-methylbutyl]amino]prop-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid is C[C@H](CNCC#Cc1cc2c(c(C(=O)O)c1)OCCCC2)[C@@H](C)O.
What is the InChIKey of 7-[3-[[(2R,3R)-3-hydroxy-2-methylbutyl]amino]prop-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid?
The InChIKey is ZILXWLRLMGXVBA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H25NO4/c1-13(14(2)21)12-20-8-5-6-15-10-16-7-3-4-9-24-18(16)17(11-15)19(22)23/h10-11,13-14,20-21H,3-4,7-9,12H2,1-2H3,(H,22,23)/t13-,14-/m1/s1.
What are the key properties of 7-[3-[[(2R,3R)-3-hydroxy-2-methylbutyl]amino]prop-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid?
7-[3-[[(2R,3R)-3-hydroxy-2-methylbutyl]amino]prop-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[(2R,3R)-3-hydroxy-2-methylbutyl]amino]prop-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid is sourced from PubChem (CID 68883250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).