2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid

C21H30Cl2N2O5 — CID 66975645

IUPAC2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(O)C(=O)NCC1OC(C(C)(C)C)CN(C(=O)O)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H30Cl2N2O5/c1-20(2,3)17-11-25(19(27)28)10-13(12-6-7-14(22)15(23)8-12)16(30-17)9-24-18(26)21(4,5)29/h6-8,13,16-17,29H,9-11H2,1-5H3,(H,24,26)(H,27,28)
InChIKeyYYKZDVFQCREEFN-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.76
Rot. Bonds4

About 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid

2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid (PubChem CID 66975645) has the molecular formula C21H30Cl2N2O5 and a molecular weight of 461.39 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid
PubChem CID66975645
Molecular FormulaC21H30Cl2N2O5
Molecular Weight461.39 g/mol
Exact Mass460.15
IUPAC Name2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(O)C(=O)NCC1OC(C(C)(C)C)CN(C(=O)O)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H30Cl2N2O5/c1-20(2,3)17-11-25(19(27)28)10-13(12-6-7-14(22)15(23)8-12)16(30-17)9-24-18(26)21(4,5)29/h6-8,13,16-17,29H,9-11H2,1-5H3,(H,24,26)(H,27,28)
InChIKeyYYKZDVFQCREEFN-UHFFFAOYSA-N
XLogP3.76
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-1,4-oxazepane-4-carboxylic acid
CID 66975789
2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid
CID 66975181
(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid
CID 87222385
(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid
CID 66975749
(2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid
CID 66975497
(6R,7S)-6-(benzylamino)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
CID 66976244
(6R,7R)-6-(2-amino-2-oxoethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
CID 66976774
N-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride
CID 66976519
(6R,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(4-ethoxy-2,4-dioxobutyl)-1,4-oxazepane-4-carboxylic acid
CID 66976293
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 66976684
2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
CID 66975986
tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate
CID 86663875

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid (CID 66975645) is 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid is CC(C)(O)C(=O)NCC1OC(C(C)(C)C)CN(C(=O)O)CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid?
The InChIKey is YYKZDVFQCREEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2N2O5/c1-20(2,3)17-11-25(19(27)28)10-13(12-6-7-14(22)15(23)8-12)16(30-17)9-24-18(26)21(4,5)29/h6-8,13,16-17,29H,9-11H2,1-5H3,(H,24,26)(H,27,28).
What are the key properties of 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid?
2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid has a molecular weight of 461.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66975645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).