(2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid

C19H26Cl2N2O5 — CID 66975497

IUPAC(2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid
SMILESCC(=O)NC[C@]1(O)CN(C(=O)O)C[C@@H](C(C)(C)C)O[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H26Cl2N2O5/c1-11(24)22-9-19(27)10-23(17(25)26)8-15(18(2,3)4)28-16(19)12-5-6-13(20)14(21)7-12/h5-7,15-16,27H,8-10H2,1-4H3,(H,22,24)(H,25,26)/t15-,16-,19-/m0/s1
InChIKeyAGSJPBJPNBKFAO-BXWFABGCSA-N
MW433.33 g/mol
LogP3.33
Rot. Bonds3

About (2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid

(2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid (PubChem CID 66975497) has the molecular formula C19H26Cl2N2O5 and a molecular weight of 433.33 g/mol. Its IUPAC name is (2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name(2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid
PubChem CID66975497
Molecular FormulaC19H26Cl2N2O5
Molecular Weight433.33 g/mol
Exact Mass432.12
IUPAC Name(2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid
SMILESCC(=O)NC[C@]1(O)CN(C(=O)O)C[C@@H](C(C)(C)C)O[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H26Cl2N2O5/c1-11(24)22-9-19(27)10-23(17(25)26)8-15(18(2,3)4)28-16(19)12-5-6-13(20)14(21)7-12/h5-7,15-16,27H,8-10H2,1-4H3,(H,22,24)(H,25,26)/t15-,16-,19-/m0/s1
InChIKeyAGSJPBJPNBKFAO-BXWFABGCSA-N
XLogP3.33
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of (2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid (CID 66975497) is (2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for (2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for (2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid is CC(=O)NC[C@]1(O)CN(C(=O)O)C[C@@H](C(C)(C)C)O[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid?
The InChIKey is AGSJPBJPNBKFAO-BXWFABGCSA-N. The full InChI is InChI=1S/C19H26Cl2N2O5/c1-11(24)22-9-19(27)10-23(17(25)26)8-15(18(2,3)4)28-16(19)12-5-6-13(20)14(21)7-12/h5-7,15-16,27H,8-10H2,1-4H3,(H,22,24)(H,25,26)/t15-,16-,19-/m0/s1.
What are the key properties of (2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid?
(2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid has a molecular weight of 433.33 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66975497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).