(2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid

C22H32N2O7 — CID 22882328

IUPAC(2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid
SMILESCCOC(=O)[C@H]1CN(C(=O)C[C@H](C)C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O)c2ccccc2O1
InChIInChI=1S/C22H32N2O7/c1-4-30-22(29)19-12-24(16-7-5-6-8-18(16)31-19)20(26)10-13(2)9-15(23)17(25)11-14(3)21(27)28/h5-8,13-15,17,19,25H,4,9-12,23H2,1-3H3,(H,27,28)/t13-,14-,15+,17+,19-/m1/s1
InChIKeyDQFCZZGEDSQUAH-DHBZOUTCSA-N
MW436.51 g/mol
LogP1.56
Rot. Bonds10

About (2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid

(2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid (PubChem CID 22882328) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid.

Molecular Properties

Compound Name(2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid
PubChem CID22882328
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name(2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid
SMILESCCOC(=O)[C@H]1CN(C(=O)C[C@H](C)C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O)c2ccccc2O1
InChIInChI=1S/C22H32N2O7/c1-4-30-22(29)19-12-24(16-7-5-6-8-18(16)31-19)20(26)10-13(2)9-15(23)17(25)11-14(3)21(27)28/h5-8,13-15,17,19,25H,4,9-12,23H2,1-3H3,(H,27,28)/t13-,14-,15+,17+,19-/m1/s1
InChIKeyDQFCZZGEDSQUAH-DHBZOUTCSA-N
XLogP1.56
TPSA139.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid?
The IUPAC name of (2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid (CID 22882328) is (2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid.
What is the SMILES notation for (2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid?
The canonical SMILES for (2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid is CCOC(=O)[C@H]1CN(C(=O)C[C@H](C)C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O)c2ccccc2O1.
What is the InChIKey of (2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid?
The InChIKey is DQFCZZGEDSQUAH-DHBZOUTCSA-N. The full InChI is InChI=1S/C22H32N2O7/c1-4-30-22(29)19-12-24(16-7-5-6-8-18(16)31-19)20(26)10-13(2)9-15(23)17(25)11-14(3)21(27)28/h5-8,13-15,17,19,25H,4,9-12,23H2,1-3H3,(H,27,28)/t13-,14-,15+,17+,19-/m1/s1.
What are the key properties of (2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid?
(2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid has a molecular weight of 436.51 g/mol, XLogP of 1.56, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid is sourced from PubChem (CID 22882328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).